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Showing NP-Card for isooctyl alcohol (NP0283302)

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Record Information
Version2.0
Created at2022-09-09 10:30:34 UTC
Updated at2022-09-09 10:30:34 UTC
NP-MRD IDNP0283302
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisooctyl alcohol
DescriptionIsooctanol, also known as 6-methylheptanol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. isooctyl alcohol is found in Sergia lucens and Zanthoxylum schinifolium. isooctyl alcohol was first documented in 2018 (PMID: 29856754). Isooctanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0283302 (isooctyl alcohol)


  Mrv0541 02241223232D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    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
    3.9039    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 O   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
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0283302 (isooctyl alcohol)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.1963    1.0539    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    0.0815   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -1.3273    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    0.5136   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.5325   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -0.2333   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -0.1566    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    0.1520    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.3728    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    2.0625   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7901   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    1.0685    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    0.1158   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.6432    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -1.4028    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -2.0526   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    1.5225   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    0.4512    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -1.5414   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -0.5039   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -1.0282   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.7284   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -1.0811    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.6800    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.6043    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.1468    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    1.3675   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 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
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
Download

3D SDF for NP0283302 (isooctyl alcohol)


  Mrv0541 02241223232D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    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
    3.9039    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 O   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
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
BWDBEAQIHAEVLV-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.179737939377638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylheptan-1-ol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.4260470373333325

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942777400358

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594291650837

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isooctyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0283302 (isooctyl alcohol)

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PDB for NP0283302 (isooctyl alcohol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0283302 (isooctyl alcohol)
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SMILES for NP0283302 (isooctyl alcohol)
CC(C)CCCCCO
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INCHI for NP0283302 (isooctyl alcohol)
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
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View in JSmol
Synonyms
ValueSource
6-Methyl-1-heptanolChEBI
6-MethylheptanolChEBI
Chemical FormulaC8H18O
Average Mass130.2279 Da
Monoisotopic Mass130.13577 Da
IUPAC Name6-methylheptan-1-ol
Traditional Nameisooctyl alcohol
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCO
InChI Identifier
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChI KeyBWDBEAQIHAEVLV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sergia lucensLOTUS Database
Zanthoxylum schinifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.86ALOGPS
logP2.43ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.49 m³·mol⁻¹ChemAxon
Polarizability17.18 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Ethylhexanol  
METLIN IDNot Available
PubChem Compound15450  
PDB IDNot Available
ChEBI ID44009  
Good Scents IDNot Available
References
General References
  1. Rajamanickam R, Shanmugam A, Thangavel R, Devaraj S, Soundararajan K, Ponnirul P, Ramalingam R, Ganesan RV, Parasuraman P, Govindaraju A: Localization of alpha 2u-globulin in the acinar cells of preputial gland, and confirmation of its binding with farnesol, a putative pheromone, in field rat (Millardia meltada). PLoS One. 2018 Jun 1;13(6):e0197287. doi: 10.1371/journal.pone.0197287.  eCollection 2018. [PubMed:29856754  ] 
  2. LOTUS database [Link]