(2E)-hex-2-en-1-yl acetate

• ChemBase ID: 105072
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCC/C=C/COC(=O)C
• Canonical SMILES: CCC/C=C/COC(=O)C
• InChI: InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3
• InChIKey: HRHOWZHRCRZVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-hex-2-en-1-yl acetate; hex-2-en-1-yl acetate
• IUPAC Traditional name: 2-hexen-1-ol, acetate, (2E)-; hex-2-en-1-yl acetate
• Synonyms: trans-2-Hexenyl acetate; trans-2-HEXENYL ACETATE; Trans-2-HEXENYLACETATE; 乙酸反-2-己烯酯; 反式-2-己烯-醋酸盐

Database IDs

• CAS Number: 2497-18-9
• EC Number: 219-680-7
• MDL Number: MFCD00009474
• Beilstein Number: 1721851
• PubChem SID: 24901155; 162093272; 24858259
• PubChem CID: 2733294
• FEMA ID: 2564
• Council of Europe Number: 643
• Flavis Number: 9.196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9295704
• LogD (pH = 7.4): 1.9295704
• Log P: 1.9295704
• Molar Refractivity: 41.451 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: 165-166 °C(lit.); 165-166°C
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F)
• Density: 0.898 g/mL at 25 °C(lit.); 0.900
• Refractive Index: 1.4270; n20/D 1.427(lit.)
• Organoleptic: apple; banana; grape; fruity; peach; pear; pineapple; strawberry; vegetable; green; waxy; herbaceous

Safety Information

• RTECS: MP8425000
• 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: 26-36; 7-26-33-37-43-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CO2CH2CH=CHCH2CH2CH3

DETAILS

MP Biomedicals - 05215866

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158343

Purity: 97%
Pheromone component.

Sigma Aldrich - 302503

Packaging
250 g in glass bottle

Sigma Aldrich - W256404

Biochem/physiol Actions
Taste at 1-5 ppm
General description
Natural Occurrence: Apple, banana, black currant, mango, peach, pear, strawberry and tea.
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5, 9 kg in steel drum