ethyl (2E)-hex-2-enoate

• ChemBase ID: 110440
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCC/C=C/C(=O)OCC
• Canonical SMILES: CCC/C=C/C(=O)OCC
• InChI: InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3
• InChIKey: SJRXWMQZUAOMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-hex-2-enoate; ethyl hex-2-enoate
• IUPAC Traditional name: 2-hexenoic acid, ethyl ester
• Synonyms: Ethyl trans-2-Hexenoate; 2-Ethyl-2-hexenoic acid, predominantly trans; ETHYL-2-HEXENOATE; trans-2-Hexenoic acid ethyl ester; Ethyl trans-2-hexenoate; Ethyl hex-2-enoate; 2-乙基-2-己烯酸，主要为反式; 反式-2-己烯酸乙酯

Database IDs

• CAS Number: 27829-72-7; 5309-52-4
• EC Number: 248-681-5; 226-167-1
• MDL Number: MFCD00036541
• Beilstein Number: 1701323
• PubChem SID: 162096966
• PubChem CID: 5364778

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.544755
• LogD (pH = 7.4): 2.544755
• Log P: 2.544755
• Molar Refractivity: 41.6846 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

• Melting Point: -2 °C(lit.)
• Boiling Point: 123-126 °C/12 mmHg(lit.); 62°C/25mm
• Flash Point: 113 °C; 235.4 °F; 62°C(143°F)
• Density: 0.95 g/mL at 25 °C(lit.); 0.950
• Refractive Index: 1.4340; n20/D 1.46(lit.)

Safety Information

• RTECS: MP7750000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3272
• German water hazard class: 2
• Hazard Class: 3; 8
• Packing Group: 2; III
• Risk Statements: 10; 34
• Safety Statements: 26-27-28-36/37/39-36/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226; H314
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: CH3CH2CH2CH=C(C2H5)CO2H

DETAILS

MP Biomedicals - 05215036

MP Biomedicals Rare Chemical collection