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Showing NP-Card for 6-methyl-3-heptanol (NP0083827)

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Record Information
Version2.0
Created at2022-04-29 04:45:01 UTC
Updated at2022-04-29 04:45:02 UTC
NP-MRD IDNP0083827
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-methyl-3-heptanol
Description6-Methylheptan-3-ol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, 6-methylheptan-3-ol is considered to be a fatty alcohol. 6-methyl-3-heptanol is found in Betonica macrantha, Calamintha nepeta subsp. glandulosa , Citrus aurantium, Clinopodium serpyllifolium, Micromeria cristata, Micromeria myrtifolia, Nepeta racemosa, Origanum acutidens, Origanum vulgare, Salvia syriaca, Satureja spicigera, Sideritis athoa, Thymbra capitata, Thymbra spicata, Thymus longicaulis and Thymus zygioides. Based on a literature review very few articles have been published on 6-methylheptan-3-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083827 (6-methyl-3-heptanol)


  Mrv1652304292206452D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  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
M  END
Download

3D MOL for NP0083827 (6-methyl-3-heptanol)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.7809    1.2606    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.0938    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.2863   -0.6689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7113   -1.5739   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.0965   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.3157   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -0.1496   -0.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4405    1.2237    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.1608    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    1.0993    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.8389    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    1.9105    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.1734   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -0.9223    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.4276   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -2.2726   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -0.8599    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    0.8792    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    0.4211   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -1.3423   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -0.2804   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    1.1889    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    1.8702   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    1.7369   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -2.1760    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -1.2647    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.8886    1.5572 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
  3  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  6
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  6
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for NP0083827 (6-methyl-3-heptanol)


  Mrv1652304292206452D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  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
M  END
> <DATABASE_ID>
NP0083827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
MNBIBGDICHMQFN-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.921421636274328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylheptan-3-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.4760071270000004

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.192153778305666

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4025519373691013

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.2273

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylisopentylcarbinol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083827 (6-methyl-3-heptanol)

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PDB for NP0083827 (6-methyl-3-heptanol)
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  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0083827 (6-methyl-3-heptanol)
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SMILES for NP0083827 (6-methyl-3-heptanol)
CCC(O)CCC(C)C
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INCHI for NP0083827 (6-methyl-3-heptanol)
InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H18O
Average Mass130.2310 Da
Monoisotopic Mass130.13577 Da
IUPAC Name6-methylheptan-3-ol
Traditional Nameethylisopentylcarbinol
CAS Registry NumberNot Available
SMILES
CCC(O)CCC(C)C
InChI Identifier
InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3
InChI KeyMNBIBGDICHMQFN-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
Betonica macranthaLOTUS Database
Calamintha nepeta subsp. glandulosaPlant
Citrus aurantiumLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Micromeria cristataLOTUS Database
Micromeria myrtifoliaLOTUS Database
Nepeta racemosaLOTUS Database
Origanum acutidensLOTUS Database
Origanum vulgareLOTUS Database
Salvia syriacaLOTUS Database
Satureja spicigeraLOTUS Database
Sideritis athoaLOTUS Database
Thymbra capitataLOTUS Database
Thymbra spicataLOTUS Database
Thymus longicaulisLOTUS Database
Thymus zygioidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.81ALOGPS
logP2.48ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)18.19ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.23 m³·mol⁻¹ChemAxon
Polarizability16.92 ųChemAxon
Number of Rings0ChemAxon
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 IDC00052756  
Chemspider ID78281  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86783  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available