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Showing NP-Card for 3-Octyl alcohol (NP0138213)

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Record Information
Version2.0
Created at2022-05-31 17:15:59 UTC
Updated at2022-05-31 17:15:59 UTC
NP-MRD IDNP0138213
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Octyl alcohol
Description(S)-3-Octanol, also known as 1-ethylhexanol or 3-octanol, 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. Thus, (S)-3-octanol is considered to be a fatty alcohol lipid molecule (S)-3-Octanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (S)-3-Octanol is a citrus, earthy, and herbal tasting compound. Outside of the human body, (S)-3-Octanol is found, on average, in the highest concentration within a few different foods, such as cornmints, spearmints, and orange mints and in a lower concentration in rosemaries, peppermints, and lemon balms (S)-3-Octanol has also been detected, but not quantified in, several different foods, such as mushrooms, asparagus, mung beans, herbs and spices, and blackberries. This could make (S)-3-octanol a potential biomarker for the consumption of these foods. 3-Octyl alcohol is found in Acca sellowiana, Achyrospermum africanum, Agaricus bisporus, Agastache rugosa, Aloysia citrodora, Aster scaber, Betonica macrantha, Botrytis cinerea, Camellia sinensis, Cannabis sativa, Capillipedium parviflorum, Carica papaya, Cedronella canariensis, Clinopodium brownei, Clinopodium serpyllifolium, Clinopodium suaveolens, Cunila microcephala, Elsholtzia ciliata, Hamamelis virginiana, Hyssopus officinalis, Lepechinia chamaedryoides, Phyla nodiflora, Mentha aquatica, Mentha arvensis, Mentha piperita, Mentha pulegium, Mentha suaveolens, Mentha spicata, Micromeria sinaica, Monarda fistulosa, Ocimum americanum, Ocimum gratissimum, Origanum adanense, Origanum dictamnus, Origanum laevigatum, Origanum minutiflorum, Origanum sipyleum, Origanum syriacum, Origanum vulgare, Perilla frutescens, Phaseolus vulgaris, Pimenta racemosa, Pinus strobus, Pleurotus ostreatus, Polygala senega, Pycnanthemum floridanum, Rhanterium epapposum, Salvia cinnabarina, Salvia dorisiana, Salvia rosmarinus, Stevia rebaudiana, Tanacetum millefolium, Taxus cuspidata, Teucrium salviastrum, Teucrium scorodonia, Thymus citriodorus, Thymus eigii, Thymus saturejoides, Vaccinium macrocarpon, Vitis vinifera and Zingiber mioga. 3-Octyl alcohol was first documented in 2015 (PMID: 25524148). An aliphatic alcohol that is octane substituted by a hydroxy group at position 3.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138213 (3-Octyl alcohol)


  Mrv0541 02241215422D          

  9  8  0  0  0  0            999 V2000
   -1.4433   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.4121    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0138213 (3-Octyl alcohol)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.1547    0.9327    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -0.5418    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.0530   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.3371   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287   -0.7338   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    0.0505   -0.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5461    1.4270   -0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.2330    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.6314    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    1.3967   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.1374    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    1.4418    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.0869    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.7926    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -2.1151   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -0.8499   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.7635   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -0.6522    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -0.4601   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.8206   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.1637   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    1.8396    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -1.2757    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -0.0154    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    0.4728    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    0.3322    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    1.7053    0.9156 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  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  6
  7 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 NP0138213 (3-Octyl alcohol)


  Mrv0541 02241215422D          

  9  8  0  0  0  0            999 V2000
   -1.4433   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.4121    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CC

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

> <INCHI_KEY>
NMRPBPVERJPACX-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.092914497160926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-3-ol

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.633556695666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251219599164255

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165473255547

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-octanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138213 (3-Octyl alcohol)

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PDB for NP0138213 (3-Octyl 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      -2.694  -2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.694  -0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.308   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.308   1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.076   2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.308   1.539   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.694   2.309   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.308   0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.694  -0.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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 NP0138213 (3-Octyl alcohol)
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SMILES for NP0138213 (3-Octyl alcohol)
CCCCCC(O)CC
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INCHI for NP0138213 (3-Octyl alcohol)
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
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View in JSmol
Synonyms
ValueSource
1-EthylhexanolChEBI
3-OctanolChEBI
Amyl ethyl carbinolChEBI
Ethyl amyl carbinolChEBI
Ethylhexyl alcoholChEBI
Ethyl pentyl carbinolHMDB
Chemical FormulaC8H18O
Average Mass130.2279 Da
Monoisotopic Mass130.13577 Da
IUPAC Nameoctan-3-ol
Traditional Name3-octanol
CAS Registry Number589-98-0
SMILES
CCCCCC(O)CC
InChI Identifier
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
InChI KeyNMRPBPVERJPACX-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
Acca sellowianaLOTUS Database
Achyrospermum africanumLOTUS Database
Agaricus bisporusLOTUS Database
Agastache rugosaLOTUS Database
Aloysia citrodoraLOTUS Database
Aster scaberLOTUS Database
Betonica macranthaLOTUS Database
Botrytis cinereaLOTUS Database
Camellia sinensisLOTUS Database
Cannabis sativaLOTUS Database
Capillipedium parviflorumLOTUS Database
Carica papayaLOTUS Database
Cedronella canariensisLOTUS Database
Clinopodium browneiLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Clinopodium suaveolensLOTUS Database
Cunila microcephalaLOTUS Database
Elsholtzia ciliataLOTUS Database
Hamamelis virginianaLOTUS Database
Hyssopus officinalis L.LOTUS Database
Lepechinia chamaedryoidesLOTUS Database
Lippia nodifloraLOTUS Database
Mentha aquaticaLOTUS Database
Mentha arvensisLOTUS Database
Mentha piperitaLOTUS Database
Mentha pulegiumLOTUS Database
Mentha rotundifoliaLOTUS Database
Mentha spicataLOTUS Database
Micromeria sinaicaLOTUS Database
Monarda fistulosaLOTUS Database
Ocimum americanumLOTUS Database
Ocimum gratissimumLOTUS Database
Origanum adanenseLOTUS Database
Origanum dictamnusLOTUS Database
Origanum laevigatumLOTUS Database
Origanum minutiflorumLOTUS Database
Origanum sipyleumLOTUS Database
Origanum syriacumLOTUS Database
Origanum vulgareLOTUS Database
Perilla frutescensLOTUS Database
Phaseolus vulgarisLOTUS Database
Pimenta racemosaLOTUS Database
Pinus strobusLOTUS Database
Pleurotus ostreatusLOTUS Database
Polygala senegaLOTUS Database
Pycnanthemum floridanumLOTUS Database
Rhanterium epapposumLOTUS Database
Salvia cinnabarinaLOTUS Database
Salvia dorisianaLOTUS Database
Salvia rosmarinusLOTUS Database
Stevia rebaudianaLOTUS Database
Tanacetum millefoliumLOTUS Database
Taxus cuspidataLOTUS Database
Teucrium salviastrumLOTUS Database
Teucrium scorodoniaLOTUS Database
Thymus citriodorusLOTUS Database
Thymus eigiiLOTUS Database
Thymus satureioidesLOTUS Database
Vaccinium macrocarponLOTUS Database
Vitis viniferaLOTUS Database
Zingiber miogaLOTUS 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
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP2.84ALOGPS
logP2.63ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.28 m³·mol⁻¹ChemAxon
Polarizability17.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030070  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003343  
KNApSAcK IDC00035495  
Chemspider ID11043  
KEGG Compound IDC17144  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11527  
PDB IDNot Available
ChEBI ID80945  
Good Scents IDNot Available
References
General References
  1. Adhikary P, Mukherjee A, Barik A: Attraction of Callosobruchus maculatus (F.) (Coleoptera: Bruchidae) to four varieties of Lathyrus sativus L. seed volatiles. Bull Entomol Res. 2015 Apr;105(2):187-201. doi: 10.1017/S000748531400087X. Epub 2014 Dec 19. [PubMed:25524148  ]