(3E)-hex-3-enoic acid

• ChemBase ID: 146559
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC/C=C/CC(=O)O
• Canonical SMILES: CC/C=C/CC(=O)O
• InChI: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
• InChIKey: XXHDAWYDNSXJQM-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-hex-3-enoic acid
• IUPAC Traditional name: trans-3-hexenoic acid
• Synonyms: trans-3-Hexenoic acid; 反-3-己烯酸; 反式-3-己烯酸

Database IDs

• CAS Number: 1577-18-0
• EC Number: 216-417-8
• MDL Number: MFCD00002786
• Beilstein Number: 1700862
• PubChem SID: 24851580; 162240753; 24901510
• PubChem CID: 5282708
• FEMA ID: 3170
• Council of Europe Number: 2256

CALCULATED PROPERTIES

• Acid pKa: 4.9276414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77408004
• LogD (pH = 7.4): -0.9883448
• Log P: 1.4489745
• Molar Refractivity: 32.1902 cm^3
• Polarizability: 12.059587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-12 °C(lit.); 11-12°C
• Boiling Point: 118-119 °C/22 mmHg(lit.); 206°C
• Flash Point: 113 °C; 235.4 °F; 99°C(210°F)
• Density: 0.961; 0.963 g/mL at 25 °C(lit.)
• Refractive Index: 1.4398; n20/D 1.44(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: cheese

Safety Information

• RTECS: MP7730000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%
• Grade: Halal; Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: C2H5CH=CHCH2CO2H

DETAILS

Sigma Aldrich - 193097

Packaging
10, 50 g in glass bottle

Sigma Aldrich - W317004

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