cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 112471
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: OC(=O)C1=CCCCC1
• Canonical SMILES: OC(=O)C1=CCCCC1
• InChI: InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)
• InChIKey: NMEZJSDUZQOPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: 1-cyclohexenecarboxylic acid
• Synonyms: 1-CYCLOHEXENECARBOXYLIC ACID; 1-Cyclohexene-1-carboxylic acid; 3,4,5,6-Tetrahydrobenzoic acid; 1-环己烯-1-碳酸

Database IDs

• CAS Number: 636-82-8
• EC Number: 000-000-0
• MDL Number: MFCD00001545
• Beilstein Number: 1905520
• PubChem SID: 162097381; 24859731
• PubChem CID: 69470

CALCULATED PROPERTIES

• Acid pKa: 4.845266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9995151
• LogD (pH = 7.4): -0.77164775
• Log P: 1.7405442
• Molar Refractivity: 34.7218 cm^3
• Polarizability: 13.175363 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34°C; 32-33°C; 35-39 °C(lit.)
• Boiling Point: 133-135 °C/14 mmHg(lit.); 138-140°C; 138-140°C/14mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.10 g/ml; 1.100; 1.101 g/mL at 25 °C(lit.)
• Refractive Index: 1.4990

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; R:36/37/38
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: 否
• 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

Product Information

• Purity: 97%
• Linear Formula: C6H9CO2H

DETAILS

MP Biomedicals - 05224190

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 328367

Packaging
1, 5 g in glass bottle