4-[(formyloxy)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 298254
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C1CC(CCC1COC=O)C(=O)O
• Canonical SMILES: O=COCC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C9H14O4/c10-6-13-5-7-1-3-8(4-2-7)9(11)12/h6-8H,1-5H2,(H,11,12)
• InChIKey: GWFVXRYXASNKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(formyloxy)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(formyloxy)methyl]cyclohexane-1-carboxylic acid
• Synonyms: 1,4-Cyclohexanedicarboxylic acid monomethyl ester; 4-(Methoxycarbonyl)cyclohexane-1-carboxylic acid; 4-(甲氧基羰基)环己基-1-羧酸

Database IDs

• CAS Number: 32529-79-6
• MDL Number: MFCD06797561
• PubChem SID: 180683785
• PubChem CID: 73995429

CALCULATED PROPERTIES

• Acid pKa: 4.3090277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0052208127
• LogD (pH = 7.4): -1.7455249
• Log P: 1.2108774
• Molar Refractivity: 44.9072 cm^3
• Polarizability: 17.947084 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%