Np mrd loader

Record Information
Version2.0
Created at2024-09-11 06:47:58 UTC
Updated at2024-09-11 06:47:58 UTC
NP-MRD IDNP0336545
Secondary Accession NumbersNone
Natural Product Identification
Common NameHex-trans-2-enyl formate
Description2-Hexenyl formate, also known as fema 3927, 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). 2-Hexenyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hexenyl formate is a fruity, green, and rum tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
2-Hexenyl formic acidGenerator
(e)-2-Hexenyl formateHMDB
(e)-Hex-2-enyl formateHMDB
(Z)-2-Hexenyl formateHMDB
1-Formate(2E)-2-hexen-1-olHMDB
3-Methylpentyl ethylphosphonofluoridateHMDB
3-Methylpentyl ethylphosphonofluoridoateHMDB
FEMA 3927HMDB
Formate(2E)-2-hexen-1-olHMDB
trans-2-Hexenyl formateHMDB
(2E)-Hex-2-en-1-yl formic acidGenerator
Chemical FormulaC7H12O2
Average Mass128.1690 Da
Monoisotopic Mass128.08373 Da
IUPAC Name(2E)-hex-2-en-1-yl formate
Traditional Name(2E)-hex-2-en-1-yl formate
CAS Registry NumberNot Available
SMILES
CCC\C=C\COC=O
InChI Identifier
InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h4-5,7H,2-3,6H2,1H3/b5-4+
InChI KeySLWYMCAVYPZTRN-SNAWJCMRSA-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
logP2.3ALOGPS
logP1.88ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.96 m³·mol⁻¹ChemAxon
Polarizability14.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038271
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017569
KNApSAcK IDNot Available
Chemspider ID4509758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352972
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available