TRANS-2-HEXEN-1-YL ACETATE (CHEM007707)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:29:19 UTC
Update Date2016-11-09 01:13:39 UTC
Accession NumberCHEM007707
Identification
Common NameTRANS-2-HEXEN-1-YL ACETATE
ClassSmall Molecule
DescriptionAn acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-2-Hexen-1-ol acetateChEBI
(e)-2-Hexenyl acetateChEBI
trans-2-Hexen-1-yl acetateChEBI
trans-2-Hexenyl acetateChEBI
trans-Hex-2-en-1-yl acetateChEBI
trans-Hex-2-enyl acetateChEBI
(e)-2-Hexen-1-ol acetic acidGenerator
(e)-2-Hexenyl acetic acidGenerator
trans-2-Hexen-1-yl acetic acidGenerator
trans-2-Hexenyl acetic acidGenerator
trans-Hex-2-en-1-yl acetic acidGenerator
trans-Hex-2-enyl acetic acidGenerator
2-Hexenyl acetic acidGenerator
(2E)-2-Hexenyl acetateHMDB
(e)-2-Hexen-1-yl acetateHMDB
(e)-Hex-2-enyl acetateHMDB
2-Hexen-1-ol acetateHMDB
2-Hexen-1-yl-acetateHMDB
FEMA 2564HMDB
Hex-2-en-1-yl acetateHMDB
Hex-2-enyl acetateHMDB
trans-2-HEXENYLACETATEHMDB
2E-Hexenyl acetic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Mass142.196 g/mol
Monoisotopic Mass142.099 g/mol
CAS Registry Number2497-18-9
IUPAC Name(2E)-hex-2-en-1-yl acetate
Traditional Name2-hexen-1-ol, acetate, (2E)-
SMILESCCC\C=C\COC(C)=O
InChI IdentifierInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
InChI KeyHRHOWZHRCRZVCU-AATRIKPKSA-N
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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.95 g/LALOGPS
logP2.58ALOGPS
logP1.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.45 m³·mol⁻¹ChemAxon
Polarizability16.69 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3a62a93aa8045a5352a2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3a62a93aa8045a5352a2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9000000000-c9e985d7e70dc3569a3dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-8900000000-d311e3620f82d1d8465aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-fdf805a07bc4a9e53005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a96b6c79ac322447337bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9700000000-4911ed46b15fcb80cfb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-f17cb1bbd55053f2327eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-f9292264d40c1a876e3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a5c-9400000000-20d59d12910c4b794461Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-2dd5b2af253237ee630dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053u-9000000000-3c6d149b323315fc5e55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-eeabb6e15f275ace0c99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-65c131ad65f4cd88dd37Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040212
FooDB IDFDB019924
Phenol Explorer IDNot Available
KNApSAcK IDC00035766
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID2015096
ChEBI ID141209
PubChem Compound ID2733294
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18408973
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20401755
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21535618
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23054031
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23678819
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23682312
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25172758
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=28251439
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=28682070
10.
11. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.