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Showing NP-Card for Cyclohexanemethanol (NP0083914)

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Record Information
Version1.0
Created at2022-04-29 04:48:33 UTC
Updated at2022-04-29 04:48:33 UTC
NP-MRD IDNP0083914
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyclohexanemethanol
DescriptionCYCLOHEXANEMETHANOL, also known as cyclohexylmethanol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Cyclohexanemethanol is found in Cinnamomum camphora . It was first documented in 2017 (PMID: 30294213). Based on a literature review a significant number of articles have been published on CYCLOHEXANEMETHANOL (PMID: 35429862) (PMID: 32199976) (PMID: 31786351) (PMID: 31369845).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083914 (Cyclohexanemethanol)


  Mrv1652304292206482D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    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
    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  3  8  1  0  0  0  0
M  END
Download

3D MOL for NP0083914 (Cyclohexanemethanol)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7674   -0.0463    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.4140   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    0.2689   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    1.0142    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.1672    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -0.1950    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.1706   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -1.1403   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -0.9794    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -0.0551   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    1.5142   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    0.7253   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    0.3396    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.9705    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    1.7716    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    1.6429   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.5503    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.0785   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -2.1961   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -1.0209   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.6005    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.7954   -1.0426 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
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0083914 (Cyclohexanemethanol)


  Mrv1652304292206482D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    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
    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2

> <INCHI_KEY>
VSSAZBXXNIABDN-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.188

> <EXACT_MASS>
114.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.974225533973538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexylmethanol

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.5957061996666666

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.643065527002403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6427231384891492

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.006299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexanemethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083914 (Cyclohexanemethanol)

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PDB for NP0083914 (Cyclohexanemethanol)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0083914 (Cyclohexanemethanol)
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SMILES for NP0083914 (Cyclohexanemethanol)
OCC1CCCCC1
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INCHI for NP0083914 (Cyclohexanemethanol)
InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
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Synonyms
ValueSource
CyclohexylmethanolMeSH
Chemical FormulaC7H14O
Average Mass114.1880 Da
Monoisotopic Mass114.10447 Da
IUPAC Namecyclohexylmethanol
Traditional Namecyclohexanemethanol
CAS Registry NumberNot Available
SMILES
OCC1CCCCC1
InChI Identifier
InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
InChI KeyVSSAZBXXNIABDN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cinnamomum camphoraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentPrimary alcohols  
Alternative Parents
Substituents
  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.03ALOGPS
logP1.6ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)17.64ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.01 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00052884  
Chemspider ID7226  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7507  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Soszka N, Hachula B, Tarnacka M, Grelska J, Jurkiewicz K, Geppert-Rybczynska M, Wrzalik R, Grzybowska K, Pawlus S, Paluch M, Kaminski K: Aromaticity effect on supramolecular aggregation. Aromatic vs. cyclic monohydroxy alcohols. Spectrochim Acta A Mol Biomol Spectrosc. 2022 Aug 5;276:121235. doi:  10.1016/j.saa.2022.121235. Epub 2022 Apr 6. [PubMed:35429862  ] 
  2. Api AM, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Lapczynski A, Lavelle M, Liebler DC, Na M, O'Brien D, Patel A, Penning TM, Ritacco G, Rodriguez-Ropero F, Romine J, Sadekar N, Salvito D, Schultz TW, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y, Tsang S: RIFM fragrance ingredient safety assessment, cis-4-(isopropyl)cyclohexanemethanol, CAS Registry Number 13828-37-0. Food Chem Toxicol. 2020 Apr 15;138 Suppl 1:111268. doi:  10.1016/j.fct.2020.111268. Epub 2020 Mar 19. [PubMed:32199976  ] 
  3. Api AM, Belmonte F, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Lapczynski A, Lavelle M, Liebler DC, Na M, O'Brien D, Patel A, Penning TM, Ritacco G, Rodriguez-Ropero F, Romine J, Sadekar N, Salvito D, Schultz TW, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y, Tsang S: RIFM fragrance ingredient safety assessment, alpha-methyl-4-(1-methylethyl)-cyclohexanemethanol, CAS Registry Number 63767-86-2. Food Chem Toxicol. 2019 Dec;134 Suppl 2:111001. doi: 10.1016/j.fct.2019.111001.  Epub 2019 Nov 28. [PubMed:31786351  ] 
  4. Api AM, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Lapczynski A, Lavelle M, Liebler DC, Na M, O'Brien D, Patel A, Penning TM, Ritacco G, Rodriguez-Ropero F, Romine J, Sadekar N, Salvito D, Schultz TW, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y, Tsang S: RIFM fragrance ingredient safety assessment, cyclohexanemethanol, 2,4-dimethyl-, CAS Registry Number 68480-15-9. Food Chem Toxicol. 2019 Dec;134 Suppl 2:110714. doi: 10.1016/j.fct.2019.110714.  Epub 2019 Jul 29. [PubMed:31369845  ] 
  5. Hashim GM, Almasaudi SB, Azhar E, Al Jaouni SK, Harakeh S: Biological activity of Cymbopogon schoenanthus essential oil. Saudi J Biol Sci. 2017 Nov;24(7):1458-1464. doi: 10.1016/j.sjbs.2016.06.001. Epub  2016 Jun 13. [PubMed:30294213  ]