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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:02 UTC

Update Date

2022-03-07 02:53:01 UTC

HMDB ID

HMDB0031556

Secondary Accession Numbers

HMDB31556

Metabolite Identification

Common Name

Isononane

Description

Isononane, also known as dimethyl-heptane or 2-methyl octane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review a significant number of articles have been published on Isononane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031556
     RDKit          3D
Isononane
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6643   -0.3797   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.3674    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.4475   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    0.3811   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.2973   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.6349   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0593   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.2570    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.0106   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.4499    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.3953   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.1413   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6049    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.3349   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.6939   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.3697    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.5566    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    1.3781   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.2938   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.3782   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.6195   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.8127    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.0180   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -1.5071    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.0503    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.0536   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    1.0378    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.0469   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    0.6056   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END

HMDB0031556
     RDKit          3D
Isononane
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6643   -0.3797   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.3674    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.4475   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    0.3811   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.2973   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.6349   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0593   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.2570    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.0106   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.4499    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.3953   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.1413   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6049    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.3349   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.6939   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.3697    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.5566    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    1.3781   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.2938   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.3782   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.6195   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.8127    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.0180   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -1.5071    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.0503    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.0536   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    1.0378    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.0469   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    0.6056   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END

COMPND    HMDB0031556
HETATM    1  C1  UNL     1       4.664  -0.380  -0.026  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.388   0.367   0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.197  -0.448  -0.305  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.966   0.381  -0.017  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.299  -0.297  -0.478  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.451   0.635  -0.131  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.780   0.059  -0.548  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.989  -1.257   0.170  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.850   1.011  -0.016  1.00  0.00           C  
HETATM   10  H1  UNL     1       5.210  -0.450   0.934  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.478  -1.395  -0.440  1.00  0.00           H  
HETATM   12  H3  UNL     1       5.339   0.141  -0.752  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.219   0.605   1.281  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.446   1.335  -0.338  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.315  -0.694  -1.359  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.132  -1.370   0.308  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.878   0.557   1.071  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.011   1.378  -0.501  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.433  -1.294  -0.057  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.253  -0.378  -1.585  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.274   1.620  -0.610  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.496   0.813   0.963  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.863  -0.018  -1.632  1.00  0.00           H  
HETATM   24  H15 UNL     1      -4.068  -1.507   0.060  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.845  -1.050   1.258  1.00  0.00           H  
HETATM   26  H17 UNL     1      -2.323  -2.054  -0.166  1.00  0.00           H  
HETATM   27  H18 UNL     1      -3.844   1.038   1.082  1.00  0.00           H  
HETATM   28  H19 UNL     1      -3.659   2.047  -0.364  1.00  0.00           H  
HETATM   29  H20 UNL     1      -4.817   0.606  -0.345  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   27   28   29
END

HMDB0031556
     RDKit          3D
Isononane
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6643   -0.3797   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.3674    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.4475   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    0.3811   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.2973   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.6349   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0593   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.2570    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.0106   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.4499    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.3953   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.1413   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.6049    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.3349   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -0.6939   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.3697    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.5566    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    1.3781   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.2938   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.3782   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.6195   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.8127    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.0180   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -1.5071    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.0503    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.0536   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    1.0378    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.0469   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173    0.6056   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl octane	HMDB
2-Methyl-octane	HMDB
2-METHYLOCTANE, 99%	HMDB
C8-10-Iso-alkanes	HMDB
Dimethyl-heptane	HMDB
Dimethylheptane	HMDB
Octane, 2-methyl- (8ci)(9ci)	HMDB

Chemical Formula

C₉H₂₀

Average Molecular Weight

128.2551

Monoisotopic Molecular Weight

128.15650064

IUPAC Name

2-methyloctane

Traditional Name

2-methyloctane

CAS Registry Number

3221-61-2

SMILES

CCCCCCC(C)C

InChI Identifier

InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3

InChI Key

ZUBZATZOEPUUQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031556)
Cell membrane (HMDB: HMDB0031556)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031556)

Source

Endogenous

Endogenous (HMDB: HMDB0031556)

Plant

Plant (HMDB: HMDB0031556)

Exogenous

Food

Food (HMDB: HMDB0031556)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0031556)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-80.1 °C	Not Available
Boiling Point	143.20 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.69 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.350 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.31	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	43.16 m³·mol⁻¹	ChemAxon
Polarizability	18.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.612	31661259
DarkChem	[M-H]-	126.737	31661259
DeepCCS	[M+H]+	141.283	30932474
DeepCCS	[M-H]-	138.886	30932474
DeepCCS	[M-2H]-	175.107	30932474
DeepCCS	[M+Na]+	150.203	30932474
AllCCS	[M+H]+	134.1	32859911
AllCCS	[M+H-H2O]+	129.9	32859911
AllCCS	[M+NH4]+	138.0	32859911
AllCCS	[M+Na]+	139.1	32859911
AllCCS	[M-H]-	140.0	32859911
AllCCS	[M+Na-2H]-	142.9	32859911
AllCCS	[M+HCOO]-	146.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.63 minutes	32390414
Predicted by Siyang on May 30, 2022	21.0724 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	52.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2426.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	794.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	300.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	547.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	933.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	906.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	256.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1767.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	614.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1810.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	664.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	542.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	770.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	643.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isononane	CCCCCCC(C)C	870.1	Standard polar	33892256
Isononane	CCCCCCC(C)C	867.3	Standard non polar	33892256
Isononane	CCCCCCC(C)C	863.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isononane CI-B (Non-derivatized)	splash10-00b9-9700000000-f828d6d07117c348f7c7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isononane CI-B (Non-derivatized)	splash10-00b9-9700000000-f828d6d07117c348f7c7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isononane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9000000000-ee5d5a667c6773f879eb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isononane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 10V, Positive-QTOF	splash10-004i-2900000000-06a8ff7c18d688bc31d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 20V, Positive-QTOF	splash10-004i-9700000000-07d7fe718d0880bd021b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 40V, Positive-QTOF	splash10-0a4l-9000000000-243c98da0a0efda75c9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 10V, Negative-QTOF	splash10-004i-0900000000-00972827329a0dd069af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 20V, Negative-QTOF	splash10-004i-0900000000-c280cd72ac8c5a83365b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 40V, Negative-QTOF	splash10-0bvi-9400000000-b7d4cb55f9991b2e2805	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 10V, Positive-QTOF	splash10-05fr-9000000000-53eae158a2a2ec6ef3ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 20V, Positive-QTOF	splash10-0abc-9000000000-7b5059f510c0315ded3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 40V, Positive-QTOF	splash10-0006-9000000000-c181168491eaeda77330	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 10V, Negative-QTOF	splash10-004i-0900000000-6b083c6323db2a4f8a41	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 20V, Negative-QTOF	splash10-004i-0900000000-3b1e24669610a81cfa47	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isononane 40V, Negative-QTOF	splash10-056s-9400000000-ffc64d93c19b652497fe	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008168

KNApSAcK ID

C00050676

Chemspider ID

17558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18591

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1514941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Yoshida T: Approach to estimation of absorption of aliphatic hydrocarbons diffusing from interior materials in an automobile cabin by inhalation toxicokinetic analysis in rats. J Appl Toxicol. 2010 Jan;30(1):42-52. doi: 10.1002/jat.1470. [PubMed:19743389 ]
Catelani D, Colombi A, Sorlini C, Treccani V: Metabolism of quaternary carbon compounds: 2,2-dimethylheptane and tertbutylbenzene. Appl Environ Microbiol. 1977 Oct;34(4):351-4. [PubMed:921261 ]
Lalah JO, Schramm KW, Lenoir D, Henkelmann B, Hertkorn N, Matuschek G, Kettrup A, Gunther K: Regioselective synthesis of a branched isomer of nonylphenol, 4-(3',6'-dimethyl-3'-heptyl)phenol, and determination of its important environmental properties. Chemistry. 2001 Nov 19;7(22):4790-5. [PubMed:11763447 ]
Ligor T, Ligor M, Amann A, Ager C, Bachler M, Dzien A, Buszewski B: The analysis of healthy volunteers' exhaled breath by the use of solid-phase microextraction and GC-MS. J Breath Res. 2008 Dec;2(4):046006. doi: 10.1088/1752-7155/2/4/046006. Epub 2008 Oct 15. [PubMed:21386193 ]
Joshi G, Tremblay RT, Martin SA, Fisher JW: Partition coefficients for nonane and its isomers in the rat. Toxicol Mech Methods. 2010 Nov;20(9):594-9. doi: 10.3109/15376516.2010.518175. Epub 2010 Oct 4. [PubMed:20919799 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isononane (HMDB0031556)

MOL for HMDB0031556 (Isononane)

3D MOL for HMDB0031556 (Isononane)

3D SDF for HMDB0031556 (Isononane)

3D-SDF for HMDB0031556 (Isononane)

PDB for HMDB0031556 (Isononane)

3D PDB for HMDB0031556 (Isononane)

SMILES for HMDB0031556 (Isononane)

INCHI for HMDB0031556 (Isononane)

Structure for HMDB0031556 (Isononane)

3D Structure for HMDB0031556 (Isononane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra