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Showing metabocard for 3-Methylcyclohexanethiol (HMDB0031537)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:56 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031537
Secondary Accession Numbers
  • HMDB31537
Metabolite Identification
Common Name3-Methylcyclohexanethiol
Description3-Methylcyclohexanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 3-Methylcyclohexanethiol.
Structure
Data?1563862138
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031537 (3-Methylcyclohexanethiol)


  Mrv0541 05061305592D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.0000    0.8250    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
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031537 (3-Methylcyclohexanethiol)

HMDB0031537
     RDKit          3D
3-Methylcyclohexanethiol
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4265    0.1545   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.1695   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.2844    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -1.4785    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -0.3058    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.7715   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    2.2824   -0.1164 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.0750   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -0.7805   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    0.8040    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    0.7427   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -0.4881   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -2.2396   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -1.1915    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.8796    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -2.3109   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.6243   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    0.1523    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.5328   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    3.0688    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.2574    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.9113   -0.8934 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
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0031537 (3-Methylcyclohexanethiol)


  Mrv0541 05061305592D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.0000    0.8250    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
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031537

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC(S)C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14S/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3

> <INCHI_KEY>
PWHHTYJQSMSOEC-UHFFFAOYSA-N

> <FORMULA>
C7H14S

> <MOLECULAR_WEIGHT>
130.251

> <EXACT_MASS>
130.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.99630182701365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclohexane-1-thiol

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
2.715303991

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.064254798025116

> <JCHEM_PKA_STRONGEST_BASIC>
-9.675488505530652

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.9019

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclohexane-1-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031537 (3-Methylcyclohexanethiol)

HMDB0031537
     RDKit          3D
3-Methylcyclohexanethiol
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4265    0.1545   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.1695   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.2844    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -1.4785    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -0.3058    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.7715   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    2.2824   -0.1164 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.0750   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -0.7805   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    0.8040    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    0.7427   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -0.4881   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -2.2396   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -1.1915    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.8796    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -2.3109   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.6243   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    0.1523    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.5328   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    3.0688    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.2574    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.9113   -0.8934 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
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0031537 (3-Methylcyclohexanethiol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    1    3    5                                                  
CONECT    7    4    5    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0031537 (3-Methylcyclohexanethiol)

COMPND    HMDB0031537
HETATM    1  C1  UNL     1       2.426   0.155  -0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.961  -0.170  -0.584  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.556  -1.284   0.296  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.887  -1.479   0.519  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.764  -0.306   0.361  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.279   0.771  -0.534  1.00  0.00           C  
HETATM    7  S1  UNL     1      -2.224   2.282  -0.116  1.00  0.00           S  
HETATM    8  C7  UNL     1       0.173   1.075  -0.279  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.016  -0.780  -0.180  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.451   0.804   0.594  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.823   0.743  -1.151  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.907  -0.488  -1.633  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.964  -2.240  -0.149  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.115  -1.191   1.271  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.027  -1.880   1.567  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.290  -2.311  -0.132  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.782  -0.624  -0.015  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.984   0.152   1.369  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.479   0.533  -1.599  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.482   3.069   0.771  1.00  0.00           H  
HETATM   21  H13 UNL     1       0.275   1.257   0.819  1.00  0.00           H  
HETATM   22  H14 UNL     1       0.530   1.911  -0.893  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    8   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    8   19
CONECT    7   20
CONECT    8   21   22
END
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SMILES for HMDB0031537 (3-Methylcyclohexanethiol)

CC1CCCC(S)C1
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INCHI for HMDB0031537 (3-Methylcyclohexanethiol)

InChI=1S/C7H14S/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14S
Average Molecular Weight130.251
Monoisotopic Molecular Weight130.081621138
IUPAC Name3-methylcyclohexane-1-thiol
Traditional Name3-methylcyclohexane-1-thiol
CAS Registry Number38699-50-2
SMILES
CC1CCCC(S)C1
InChI Identifier
InChI=1S/C7H14S/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
InChI KeyPWHHTYJQSMSOEC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility101.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.077 g/LALOGPS
logP3.8ALOGPS
logP2.72ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.06ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.9 m³·mol⁻¹ChemAxon
Polarizability16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.54531661259
DarkChem[M-H]-123.25631661259
DeepCCS[M+H]+136.33930932474
DeepCCS[M-H]-134.14330932474
DeepCCS[M-2H]-170.11730932474
DeepCCS[M+Na]+145.130932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-132.432859911
AllCCS[M+Na-2H]-135.232859911
AllCCS[M+HCOO]-138.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylcyclohexanethiolCC1CCCC(S)C11317.4Standard polar33892256
3-MethylcyclohexanethiolCC1CCCC(S)C1990.6Standard non polar33892256
3-MethylcyclohexanethiolCC1CCCC(S)C11026.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylcyclohexanethiol,1TMS,isomer #1CC1CCCC(S[Si](C)(C)C)C11215.5Semi standard non polar33892256
3-Methylcyclohexanethiol,1TMS,isomer #1CC1CCCC(S[Si](C)(C)C)C11152.1Standard non polar33892256
3-Methylcyclohexanethiol,1TBDMS,isomer #1CC1CCCC(S[Si](C)(C)C(C)(C)C)C11485.2Semi standard non polar33892256
3-Methylcyclohexanethiol,1TBDMS,isomer #1CC1CCCC(S[Si](C)(C)C(C)(C)C)C11414.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylcyclohexanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-9200000000-62c480c8b92ccab3cf4e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylcyclohexanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 10V, Positive-QTOFsplash10-001i-5900000000-0eb8e1cd06dddf61e4cc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 20V, Positive-QTOFsplash10-0043-9200000000-7988bc274148f5ab06bd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 40V, Positive-QTOFsplash10-0aou-9000000000-b6c6024f41f9acbb54d02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 10V, Negative-QTOFsplash10-004j-9800000000-b4cca98818df3282fd4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 20V, Negative-QTOFsplash10-004j-6900000000-09e0f2ff2bba0a478c612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 40V, Negative-QTOFsplash10-001i-9100000000-79898a34678e98f0c0042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 10V, Positive-QTOFsplash10-000t-9200000000-f64d0f4026c103c07cd92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 20V, Positive-QTOFsplash10-0a4j-9100000000-a4a55c0214615f359f832021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 40V, Positive-QTOFsplash10-0a4l-9000000000-117e37b2b8dba914d0a42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 10V, Negative-QTOFsplash10-004i-0900000000-bba2a54c1493b7332d052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 20V, Negative-QTOFsplash10-004i-0900000000-c58999b61d4283903b262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanethiol 40V, Negative-QTOFsplash10-0059-6900000000-744dabdf86151f0bd69a2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008145
KNApSAcK IDNot Available
Chemspider ID13637426
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21259899
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1827081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .