1-methylcyclopropane-1-carboxylic acid

• ChemBase ID: 82038
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: O=C(C1(CC1)C)O
• Canonical SMILES: OC(=O)C1(C)CC1
• InChI: InChI=1S/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)
• InChIKey: DIZKLZKLNKQFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-methylcyclopropane-1-carboxylic acid
• Synonyms: 1-Carboxy-1-methylcyclopropane; 1-Methylcyclopropane-1-carboxylic acid; 1-Methylcyclopropanecarboxylic acid; 1-Methyl-cyclopropanecarboxylic acid; 1-甲基环丙烷-1-羧酸

Database IDs

• CAS Number: 6914-76-7
• EC Number: 230-020-7
• MDL Number: MFCD00001290
• Beilstein Number: 2039384
• PubChem SID: 162069157; 24852211
• PubChem CID: 81326

CALCULATED PROPERTIES

• Acid pKa: 4.549462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11694097
• LogD (pH = 7.4): -1.6560993
• Log P: 1.1124648
• Molar Refractivity: 24.5439 cm^3
• Polarizability: 9.765654 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30°C; 30-32 °C(lit.)
• Boiling Point: 183-185 °C(lit.); 183-185°C
• Flash Point: 183.2 °F; 84 °C; 84°C
• Hydrophobicity(logP): 0.679

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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 2

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: CH3C3H4CO2H

DETAILS

Sigma Aldrich - 205605

Packaging
1, 5 g in glass bottle