2-methylidenepentanoic acid

• ChemBase ID: 139474
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CCCC(=C)C(=O)O
• Canonical SMILES: CCCC(=C)C(=O)O
• InChI: InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h2-4H2,1H3,(H,7,8)
• InChIKey: HEBDGRTWECSNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidenepentanoic acid
• IUPAC Traditional name: 2-methylidenepentanoic acid
• Synonyms: 2-Propylacrylic acid; 2-丙基丙烯酸

Database IDs

• CAS Number: 5650-75-9
• MDL Number: MFCD05664276
• PubChem SID: 162233722; 24881306
• PubChem CID: 5165043

CALCULATED PROPERTIES

• Acid pKa: 5.0670643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2486335
• LogD (pH = 7.4): -0.4905344
• Log P: 1.817635
• Molar Refractivity: 30.8505 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: 165-188 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Contains: 150 ppm BHT as inhibitor
• Linear Formula: CH3(CH2)2(=CH2)CO2H

DETAILS

Sigma Aldrich - 591009

Packaging
1 g in glass bottle