4-cyclohexylbutanoic acid

• ChemBase ID: 146510
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1CCC(CC1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC1CCCCC1
• InChI: InChI=1S/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12)
• InChIKey: UVZMNGNFERVGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexylbutanoic acid
• IUPAC Traditional name: 4-cyclohexylbutanoic acid
• Synonyms: 4-Cyclohexylbutyric acid; Cyclohexanebutyric acid; 4-环己基丁酸; 4-环己基丁酸; 环己烷丁酸

Database IDs

• CAS Number: 4441-63-8
• EC Number: 224-665-3
• MDL Number: MFCD00001529
• Beilstein Number: 2041731
• PubChem SID: 24857661; 162240705; 24847791
• PubChem CID: 75200

CALCULATED PROPERTIES

• Acid pKa: 5.0541363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3894231
• LogD (pH = 7.4): 0.6476406
• Log P: 2.9678953
• Molar Refractivity: 47.623 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32°C; 30-32 °C(lit.); 31-33 °C
• Flash Point: >110°C(230°F); 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 99%
• Grade: purum
• Linear Formula: C6H11(CH2)3CO2H

DETAILS

Sigma Aldrich - 127612

Packaging
5, 25, 100 g in glass bottle