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Record Information
Version2.0
Created at2024-09-11 07:30:28 UTC
Updated at2024-09-11 07:30:29 UTC
NP-MRD IDNP0336708
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-3-Heptenyl acetate
Description(E)-3-Heptenyl acetate, also known as acetate(3E)-3-hepten-1-ol or 3-hepten-1-ol, acetate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group) (E)-3-Heptenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
(e)-3-Heptenyl acetic acidGenerator
(e)-Hept-3-enyl acetateHMDB
(Z)-Hept-3-enyl acetateHMDB
1-Acetate(3E)-3-hepten-1-olHMDB
1-Acetate(3Z)-3-hepten-1-olHMDB
3-Hepten-1-ol, acetateHMDB
3-Hepten-1-yl acetateHMDB
Acetate(3E)-3-hepten-1-olHMDB
Acetate(3Z)-3-hepten-1-olHMDB
Acetate(e)-3-hepten-1-olHMDB
Acetate(Z)-3-hepten-1-olHMDB
cis-3-Heptenyl acetateHMDB
FEMA 3493HMDB
trans-3-Heptenyl acetateHMDB
(3E)-Hept-3-en-1-yl acetic acidGenerator
Chemical FormulaC9H16O2
Average Mass156.2221 Da
Monoisotopic Mass156.11503 Da
IUPAC Name(3E)-hept-3-en-1-yl acetate
Traditional Name(3E)-hept-3-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
CCC\C=C\CCOC(C)=O
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChI KeyAAYIYWGTGAUKQY-AATRIKPKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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
logP3.07ALOGPS
logP2.22ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.21 m³·mol⁻¹ChemAxon
Polarizability18.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037618
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016731
KNApSAcK IDNot Available
Chemspider ID4515577
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363206
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available