(2E)-pent-2-enoic acid

• ChemBase ID: 91095
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: OC(=O)/C=C/CC
• Canonical SMILES: CC/C=C/C(=O)O
• InChI: InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)
• InChIKey: YIYBQIKDCADOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-pent-2-enoic acid; pent-2-enoic acid
• IUPAC Traditional name: trans-2-pentenoic acid; 2-pentenoic acid
• Synonyms: (E)-pent-2-enoic acid; trans-2-Pentenoic acid; 2-Pentenoic acid; Pent-2-enoic acid 97%; trans-2-Pentenoic acid; β-ETHYL ACRYLIC ACID; 反式-2-戊烯酸; 2-戊烯酸; 反式-2-戊烯酸

Database IDs

• CAS Number: 13991-37-2
• EC Number: 237-791-9
• MDL Number: MFCD00002704
• Beilstein Number: 1720312
• PubChem SID: 24855698; 162077799
• PubChem CID: 638122
• FEMA ID: 4193
• Flavis Number: 8.107

CALCULATED PROPERTIES

• Acid pKa: 5.031307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7687742
• LogD (pH = 7.4): -0.9773943
• Log P: 1.364151
• Molar Refractivity: 27.5659 cm^3
• Polarizability: 10.226851 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 08-Oct°C; 8-10°C; 9-11 °C(lit.)
• Boiling Point: 106 °C/20 mmHg(lit.); 200-203°C; 96-97°C/10mm
• Flash Point: 102 °C; 102°C; 102°C(215°F); 215.6 °F
• Density: 0.99; 0.99 g/mL at 25 °C(lit.); 0.992
• Refractive Index: 1.4515; n20/D 1.452(lit.)

Safety Information

• Storage Warning: Harmful/Corrosive
• RTECS: SB2750000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34; 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 3

Product Information

• Purity: 90+%, remainder other isomers; 95+%; 98%
• Impurities: ≤10% cis isomer; 10% cis isomer(maximum)
• Linear Formula: C2H5CH=CHCO2H

DETAILS

MP Biomedicals - 05217262

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259276

Packaging
25 g in glass bottle

Sigma Aldrich - W419301

Packaging
1 sample in glass bottle
100 g in poly bottle