3-cyclohexylpropanoic acid

• ChemBase ID: 1993
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: OC(=O)CCC1CCCCC1
• Canonical SMILES: OC(=O)CCC1CCCCC1
• InChI: InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
• InChIKey: HJZLEGIHUQOJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylpropanoic acid
• IUPAC Traditional name: cyclohexane propionic acid; 3-cyclohexylpropanoic acid
• Synonyms: 3-cyclohexylpropanoic acid; β-CYCLOHEXYLPROPIONIC ACID; Cyclohexane Propionic Acid; 3-Cyclohexylpropionic acid; 3-Cyclohexanepropionic acid; 3-Cyclohexanepropionic acid; 3-Cyclohexylpropionic acid; 环己基丙酸; 3-环己基丙酸

Database IDs

• CAS Number: 701-97-3
• EC Number: 211-861-9
• MDL Number: MFCD00001527
• Beilstein Number: 2042799
• PubChem SID: 24849930; 160965448; 46506643
• PubChem CID: 69702

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0041127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9075185
• LogD (pH = 7.4): 0.15650862
• Log P: 2.5233266
• Molar Refractivity: 43.022 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -2.49
• Solubility (Water): 5.08e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 14-17 °C(lit.); 14-17°C
• Boiling Point: 275.8 °C(lit.); 276°C
• Flash Point: 113 °C; 130°C(266°F); 235.4 °F
• Density: 0.912 g/mL at 25 °C(lit.); 0.99
• Refractive Index: 1.4636; n20/D 1.464(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: C6H11CH2CH2CO2H

DETAILS

MP Biomedicals - 05212674

MP Biomedicals Rare Chemical collection

DrugBank - DB02242

Drug information: experimental

Sigma Aldrich - 161470

Packaging
50 g in glass bottle