Record Information
Version1.0
Creation date2010-04-08 22:08:38 UTC
Update date2018-05-28 23:24:09 UTC
Primary IDFDB009548
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHeptane-1-thiol
DescriptionIt is used as a food additive .
CAS Number1639-09-4
Structure
Thumb
Synonyms
SynonymSource
1-HeptanethiolHMDB
1-HeptylthiolHMDB
Androstenediol 3-acetateHMDB
Hemolymph plasma powder from limulus polyphemusHMDB
Heptyl mercaptanHMDB
Heptyl thiolHMDB
HeptylthiolHMDB
Mercaptan C7HMDB
N-Heptyl mercaptanHMDB
N-HeptylmercaptanHMDB
Normal-heptyl mercaptanHMDB
N-heptyl mercaptanbiospider
N-heptylmercaptanbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP4.28ALOGPS
logP3.39ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.97 m³·mol⁻¹ChemAxon
Polarizability17.47 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H16S
IUPAC nameheptane-1-thiol
InChI IdentifierInChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI KeyVPIAKHNXCOTPAY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCS
Average Molecular Weight132.267
Monoisotopic Molecular Weight132.097271202
Classification
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 acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-43 oC
Boiling PointNot Available
Experimental Water Solubility0.00926 mg/mL at 20 oCBEILSTEIN
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID14680
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15422
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32304
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1576
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1249431
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference