(3Z)-hex-3-en-1-yl butanoate

• ChemBase ID: 148740
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCC(=O)OCC/C=C\CC
• Canonical SMILES: CC/C=C\CCOC(=O)CCC
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-
• InChIKey: ZCHOPXVYTWUHDS-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl butanoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl butanoate
• Synonyms: cis-3-Hexenyl butyrate; (Z)-Hex-3-en-1-yl butyrate; 丁酸顺式-3-己烯酯

Database IDs

• CAS Number: 16491-36-4
• EC Number: 240-553-7
• MDL Number: MFCD00036540
• PubChem SID: 162242915; 24901524
• PubChem CID: 5352438
• FEMA ID: 3402
• Council of Europe Number: 2166
• Flavis Number: 9.27

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9187675
• LogD (pH = 7.4): 2.9187675
• Log P: 2.9187675
• Molar Refractivity: 50.8329 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: 96 °C/20 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Organoleptic: butter; wine-like; green

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; 95+%
• Grade: Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH2CH2CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W340200

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum