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Showing metabocard for DL-Menthyl acetate (HMDB0303918)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:38:35 UTC
Update Date2021-09-24 05:38:35 UTC
HMDB IDHMDB0303918
Secondary Accession NumbersNone
Metabolite Identification
Common NameDL-Menthyl acetate
Description5-methyl-2-(propan-2-yl)cyclohexyl acetate belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on 5-methyl-2-(propan-2-yl)cyclohexyl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303918 (DL-Menthyl acetate)


  Mrv1533004151517102D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303918 (DL-Menthyl acetate)

HMDB0303918
     RDKit          3D
DL-Menthyl acetate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.4801    3.9673   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    2.6034   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.4488   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.5404    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    0.2276   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -0.6412    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -2.1071    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -2.9350    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.4007    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -1.6531    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.1886    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    0.3207   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -0.1483    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.8002   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    4.0173    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    4.1318    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    4.7584   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.1938   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.4858    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -0.3111   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -2.3051   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -3.9351   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -2.4746   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -2.9643    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -3.4628    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.9822    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -1.7911    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -2.1563   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.2918    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.1525   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -1.2383   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -0.0018    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.4524   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    2.1887   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    2.0948   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    2.2979    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
Download

3D SDF for HMDB0303918 (DL-Menthyl acetate)


  Mrv1533004151517102D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303918

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(C)CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3

> <INCHI_KEY>
XHXUANMFYXWVNG-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.306

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.727974626615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)cyclohexyl acetate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.1053985573333325

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003223453074533

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.59680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-menthyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303918 (DL-Menthyl acetate)

HMDB0303918
     RDKit          3D
DL-Menthyl acetate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.4801    3.9673   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    2.6034   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.4488   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.5404    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    0.2276   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -0.6412    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -2.1071    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -2.9350    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.4007    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -1.6531    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.1886    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    0.3207   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -0.1483    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.8002   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    4.0173    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    4.1318    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    4.7584   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.1938   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.4858    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -0.3111   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -2.3051   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -3.9351   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -2.4746   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -2.9643    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -3.4628    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.9822    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -1.7911    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -2.1563   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.2918    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.1525   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -1.2383   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279   -0.0018    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.4524   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    2.1887   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    2.0948   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    2.2979    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
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PDB for HMDB0303918 (DL-Menthyl acetate)

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303918 (DL-Menthyl acetate)

COMPND    HMDB0303918
HETATM    1  C1  UNL     1      -1.480   3.967  -0.083  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.180   2.603  -0.597  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.229   2.449  -1.844  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.862   1.540   0.200  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.572   0.228  -0.294  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.705  -0.641   0.203  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.402  -2.107   0.002  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.607  -2.935   0.315  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.238  -2.401   0.959  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.940  -1.653   0.446  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.748  -0.189   0.255  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.912   0.321  -0.563  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.221  -0.148   0.063  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.966   1.800  -0.699  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.586   4.017   0.061  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.034   4.132   0.919  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.220   4.758  -0.801  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.636   0.194  -1.408  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.763  -0.486   1.315  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.620  -0.311  -0.304  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.996  -2.305  -1.018  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.457  -3.935  -0.138  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.479  -2.475  -0.187  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.749  -2.964   1.410  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.006  -3.463   0.993  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.526  -1.982   1.965  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.802  -1.791   1.150  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.278  -2.156  -0.503  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.861   0.292   1.271  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.840  -0.153  -1.582  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.355  -1.238  -0.118  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.228  -0.002   1.157  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.063   0.452  -0.343  1.00  0.00           H  
HETATM   34  H20 UNL     1       1.497   2.189  -1.625  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.049   2.095  -0.792  1.00  0.00           H  
HETATM   36  H22 UNL     1       1.585   2.298   0.216  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   11   18
CONECT    6    7   19   20
CONECT    7    8    9   21
CONECT    8   22   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   29
CONECT   12   13   14   30
CONECT   13   31   32   33
CONECT   14   34   35   36
END
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SMILES for HMDB0303918 (DL-Menthyl acetate)

CC(C)C1CCC(C)CC1OC(C)=O
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INCHI for HMDB0303918 (DL-Menthyl acetate)

InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methyl-2-(propan-2-yl)cyclohexyl acetic acidGenerator
DL-Menthyl acetic acidGenerator
Chemical FormulaC12H22O2
Average Molecular Weight198.306
Monoisotopic Molecular Weight198.161979948
IUPAC Name5-methyl-2-(propan-2-yl)cyclohexyl acetate
Traditional Name(-)-menthyl acetate
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(C)CC1OC(C)=O
InChI Identifier
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
InChI KeyXHXUANMFYXWVNG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.54ALOGPS
logP3.11ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.6 m³·mol⁻¹ChemAxon
Polarizability23.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+146.14832859911
AllCCS[M+H-H2O]+142.20832859911
AllCCS[M+Na]+150.8732859911
AllCCS[M+NH4]+149.81432859911
AllCCS[M-H]-151.36932859911
AllCCS[M+Na-2H]-152.47932859911
AllCCS[M+HCOO]-153.7932859911
DeepCCS[M+H]+151.18230932474
DeepCCS[M-H]-147.31330932474
DeepCCS[M-2H]-184.69530932474
DeepCCS[M+Na]+160.35830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 10V, Positive-QTOFsplash10-0002-1900000000-d72c827a469085629e5d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 20V, Positive-QTOFsplash10-0a4s-4900000000-bf6fb3a5690a1f0320872016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 40V, Positive-QTOFsplash10-0aor-9200000000-cb81ded288f2424a35562016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 10V, Negative-QTOFsplash10-052b-0900000000-3501f1a47f8406c0d6f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 20V, Negative-QTOFsplash10-0a4i-2900000000-cb66f3b5eaa6461df1172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 40V, Negative-QTOFsplash10-0a4r-4900000000-dcd4936d192617ff77682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 10V, Positive-QTOFsplash10-0002-9300000000-262f2d6c6ac2e61856712021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 20V, Positive-QTOFsplash10-0012-9300000000-24944363b89e43dd9c2b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-4f2ea1271e666be87dda2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 10V, Negative-QTOFsplash10-052b-2900000000-6b5ecc1c9ffb6ea437372021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 20V, Negative-QTOFsplash10-0a4i-9500000000-d0a742a52154626c49062021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Menthyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-a08bf949a70eb12bd6092021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029780
KNApSAcK IDNot Available
Chemspider ID25928
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available