hex-2-en-1-yl butanoate

• ChemBase ID: 110679
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCC/C=C/COC(=O)CCC
• Canonical SMILES: CCC/C=C/COC(=O)CCC
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3
• InChIKey: PCGACKLJNBBQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-2-en-1-yl butanoate; (2E)-hex-2-en-1-yl butanoate
• IUPAC Traditional name: hex-2-en-1-yl butanoate; (2E)-hex-2-en-1-yl butanoate
• Synonyms: trans-2-HEXENYLBUTYRATE; trans-2-Hexenyl butyrate; 丁酸反-2-己烯酯

Database IDs

• CAS Number: 53398-83-7
• EC Number: 258-515-3
• MDL Number: MFCD00036546
• PubChem SID: 24901940; 162096463
• PubChem CID: 5352461
• FEMA ID: 3926
• Flavis Number: 9.396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.074675
• LogD (pH = 7.4): 3.074675
• Log P: 3.074675
• Molar Refractivity: 50.6789 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4325(lit.)
• Organoleptic: apple; cheese; meaty; green

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: Halal; Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH2CH2CO2CH2CH=CHCH2CH2CH3

DETAILS

MP Biomedicals - 05215908

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W392618

Biochem/physiol Actions
Odor at 1%
Taste at 1-10 ppm
General description
Natural Occurrence: High bush cranberry, strawberry chicken fat, black tea, fresh plum, lovage root and chermoya fruit.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle