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

• ChemBase ID: 139361
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC/C=C\CCOC(=O)C
• Canonical SMILES: CC/C=C\CCOC(=O)C
• InChI: InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
• InChIKey: NPFVOOAXDOBMCE-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl acetate
• IUPAC Traditional name: (Z)-3-hexenyl acetate
• Synonyms: (3Z)-C-3-Hexenyl acetate; 3-Hexen-1-ol; Leaf acetate; cis-3-Hexenyl acetate; 3-己烯-1-醇; 乙酸叶醇酯; 顺-3-己烯基乙酸酯

Database IDs

• CAS Number: 3681-71-8
• EC Number: 222-960-1
• MDL Number: MFCD00036563
• Beilstein Number: 1721854
• PubChem SID: 162233609; 24901512; 24901511
• PubChem CID: 5363388
• FEMA ID: 3171
• Council of Europe Number: 644
• Flavis Number: 9.197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.773663
• LogD (pH = 7.4): 1.773663
• Log P: 1.773663
• Molar Refractivity: 41.605 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169°C; 75-76 °C/23 mmHg(lit.)
• Flash Point: 134.6 °F; 57 °C; 59°C(138°F)
• Density: 0.897 g/mL at 25 °C(lit.); 0.899
• Refractive Index: 1.4270; n20/D 1.427(lit.); n20/D 1.4270(lit.)
• Organoleptic: banana; green; vegetable

Safety Information

• RTECS: MP8425050
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: FG; Halal; Kosher; natural; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W317128

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W317101

Biochem/physiol Actions
Taste at 1-15 ppm
Other Notes
Natural occurrence: Apple, melon peach, pear, raspberry, strawberry, tomato and Virginia tobacco.
Packaging
1 kg in glass bottle
1 sample in glass bottle
200 g in glass bottle
5 kg in comp drum