ethyl hex-3-enoate

• ChemBase ID: 90519
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: O(C(=O)C/C=C/CC)CC
• Canonical SMILES: CC/C=C/CC(=O)OCC
• InChI: InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3
• InChIKey: VTSFIPHRNAESED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl hex-3-enoate; ethyl (3E)-hex-3-enoate
• IUPAC Traditional name: 3-hexenoic acid, ethyl ester
• Synonyms: Ethyl 3-hexenoate; Ethyl trans-3-hexenoate; 3-Hexenoic acid ethyl ester; Ethyl 3-hexenoate; 反式3-己烯酸乙酯; 3-己烯酸乙酯

Database IDs

• CAS Number: 2396-83-0
• EC Number: 219-257-7
• MDL Number: MFCD00036524
• PubChem SID: 24860792; 24901652; 162077316
• PubChem CID: 5362622
• FEMA ID: 3342
• Flavis Number: 9.191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9516765
• LogD (pH = 7.4): 1.9516765
• Log P: 1.9516765
• Molar Refractivity: 41.7079 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: 63-64 °C/12 mmHg(lit.); 63-64°C/12mm; 63-64°C/12mm
• Flash Point: 138.2 °F; 59 °C; 59°C; 59°C(139°F)
• Density: 0.89; 0.896; 0.896 g/mL at 25 °C(lit.)
• Refractive Index: 1.4260; n20/D 1.426(lit.)
• Organoleptic: pineapple

Safety Information

• Storage Warning: Irritant
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: C2H5CH=CHCH2CO2C2H5

DETAILS

Sigma Aldrich - 340294

Packaging
25 g in glass bottle

Sigma Aldrich - W334200

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