2-methylpent-2-enoic acid

• ChemBase ID: 7245
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: OC(=O)/C(=C/CC)/C
• Canonical SMILES: C/C(=C\CC)/C(=O)O
• InChI: InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+
• InChIKey: JJYWRQLLQAKNAD-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpent-2-enoic acid; (2E)-2-methylpent-2-enoic acid
• IUPAC Traditional name: 2-methylpent-2-enoic acid; (2E)-2-methylpent-2-enoic acid
• Synonyms: 2-Methyl-2-pentenoic acid; trans-2-Methyl-2-pentenoic acid; 2-Methyl-2-pentenoic acid; 反式-2-甲基-2-戊烯酸; 2-甲基-2-戊烯酸; 反式-2-甲基-2-戊烯酸

Database IDs

• CAS Number: 16957-70-3; 3142-72-1
• EC Number: 241-026-4; 221-552-0
• MDL Number: MFCD00002655
• PubChem SID: 160970552; 24901545; 24856035
• PubChem CID: 5365909
• FEMA ID: 3195
• Council of Europe Number: 4177

CALCULATED PROPERTIES

• Acid pKa: 5.0646453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1889333
• LogD (pH = 7.4): -0.55073124
• Log P: 1.7597015
• Molar Refractivity: 31.923 cm^3
• Polarizability: 12.059587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28 °C(lit.)
• Boiling Point: 120°C/20mm; 120°C/20mm; 123-125 °C/30 mmHg; 123-125 °C/30 mmHg(lit.)
• Flash Point: 107°C(225°F); 108 °C; 226.4 °F
• Density: 0.978; 0.979 g/mL at 25 °C
• Refractive Index: n20/D 1.46(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: fruity

Safety Information

• Storage Warning: STENCH, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%; 98%; 99%
• Grade: FG; Halal; NI
• Impurities: 2% cis-isomer
• Linear Formula: C2H5CH=C(CH3)CO2H

DETAILS

MP Biomedicals - 05211684

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 264776

Packaging
25 g in glass bottle