3-methylpent-4-enoic acid

• ChemBase ID: 149051
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC(CC(=O)O)C=C
• Canonical SMILES: CC(C=C)CC(=O)O
• InChI: InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
• InChIKey: QNPZXLANENFTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpent-4-enoic acid
• IUPAC Traditional name: 3-methylpent-4-enoic acid
• Synonyms: 3-Methyl-4-pentenoic acid; 3-甲基-4-戊烯酸

Database IDs

• CAS Number: 1879-03-4
• MDL Number: MFCD03427129
• PubChem SID: 162243220; 24879305
• PubChem CID: 3456032

CALCULATED PROPERTIES

• Acid pKa: 4.9779744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7136195
• LogD (pH = 7.4): -1.041655
• Log P: 1.3493586
• Molar Refractivity: 31.0653 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: 75-76 °C/4 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.429(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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: 97%
• Linear Formula: CH2=CHCH(CH3)CH2CO2H

DETAILS

Sigma Aldrich - 553115

Packaging
1 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 553115.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.