Show more...
Record Information
Version2.0
Created at2022-09-09 14:56:53 UTC
Updated at2022-09-09 14:56:53 UTC
NP-MRD IDNP0286394
Secondary Accession NumbersNone
Natural Product Identification
Common Namehex-3-en-1-yl 2-methylbutanoate
Description3-Hexenyl 2-methylbutyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-Hexenyl 2-methylbutyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hexenyl 2-methylbutyrate is a sweet, apple, and fresh tasting compound. hex-3-en-1-yl 2-methylbutanoate is found in Chrysanthemum morifolium. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
3-Hexenyl 2-methylbutyric acidGenerator
3-Hexenyl 2-methylbutanoateHMDB
Butanoic acid, 2-methyl-, 3-hexen-1-yl esterHMDB
Butanoic acid, 2-methyl-, 3-hexenyl esterHMDB
Butyric acid, 2-methyl-, 3-hexenyl esterHMDB
Hex-3-enyl 2-methylbutanoateHMDB
Hex-3-enyl 2-methylbutyrateHMDB
Chemical FormulaC11H20O2
Average Mass184.2753 Da
Monoisotopic Mass184.14633 Da
IUPAC Namehex-3-en-1-yl 2-methylbutanoate
Traditional Namehex-3-en-1-yl 2-methylbutanoate
CAS Registry NumberNot Available
SMILES
CCC=CCCOC(=O)C(C)CC
InChI Identifier
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3
InChI KeyJKKGTSUICJWEKB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chrysanthemum morifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP3.71ALOGPS
logP3.46ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.41 m³·mol⁻¹ChemAxon
Polarizability22.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032320
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009570
KNApSAcK IDNot Available
Chemspider ID4829022
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6165108
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]