cycloheptanecarboxylic acid

• ChemBase ID: 67306
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(CCCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCCCC1
• InChI: InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)
• InChIKey: VZFUCHSFHOYXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptanecarboxylic acid
• IUPAC Traditional name: cycloheptanecarboxylic acid
• Synonyms: Cycloheptanecarboxylic acid 99%; Cycloheptanecarboxylic acid; CYCLOHEPTANECARBOXYLIC ACID; Cycloheptane carboxylic acid; 环庚烷羧酸

Database IDs

• CAS Number: 1460-16-8
• EC Number: 215-954-5
• MDL Number: MFCD00004152
• PubChem SID: 162033042; 24893201
• PubChem CID: 15091

CALCULATED PROPERTIES

• Acid pKa: 4.894876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.633819
• LogD (pH = 7.4): -0.13251866
• Log P: 2.3347251
• Molar Refractivity: 38.4469 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-138 °C/9 mmHg(lit.); 135-138°C/19mm
• Flash Point: >113 °C; >113°C; >235.4 °F
• Density: 1.035; 1.035 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4704(lit.)
• Hydrophobicity(logP): 2.396

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: C7H13CO2H

DETAILS

MP Biomedicals - 05220461

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C98500

Packaging
5, 25 g in glass bottle