2-methylpent-4-enoic acid

• ChemBase ID: 149766
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC(CC=C)C(=O)O
• Canonical SMILES: CC(C(=O)O)CC=C
• InChI: InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
• InChIKey: HVRZYSHVZOELOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpent-4-enoic acid
• IUPAC Traditional name: 2-methylpent-4-enoic acid
• Synonyms: 2-Methyl-4-pentenoic acid; 2-Methylpent-4-enoic acid; 2-甲基-4-戊烯酸

Database IDs

• CAS Number: 1575-74-2
• EC Number: 216-404-7
• MDL Number: MFCD00015570
• Beilstein Number: 1720987
• PubChem SID: 24901751; 162243928
• PubChem CID: 549519
• FEMA ID: 3511
• Council of Europe Number: 10148
• Flavis Number: 8.059

CALCULATED PROPERTIES

• Acid pKa: 4.936948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9377457
• LogD (pH = 7.4): -0.82346153
• Log P: 1.6053257
• Molar Refractivity: 31.0912 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

• Boiling Point: 195 °C(lit.); 195°C
• Flash Point: 107°C(224°F)
• Density: 0.949 g/mL at 25 °C(lit.); 0.950
• Refractive Index: 1.4310; n20/D 1.43(lit.)
• Organoleptic: cheese

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• 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 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 98%
• Grade: Halal; Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: H2C=CHCH2CH(CH3)CO2H

DETAILS

Sigma Aldrich - W351105

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