(1s,4r)-4-pentylcyclohexane-1-carboxylic acid

• ChemBase ID: 144859
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCCC[C@H]1CC[C@@H](CC1)C(=O)O
• Canonical SMILES: CCCCC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-
• InChIKey: RVLAXPQGTRTHEV-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4r)-4-pentylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4r)-4-pentylcyclohexane-1-carboxylic acid
• Synonyms: trans-4-Pentylcyclohexanecarboxylic acid; trans-4-n-Pentylcyclohexanecarboxylic acid; trans-4-n-Pentylcyclohexanecarboxylic acid; trans-4-Pentylcyclohexanecarboxylic acid; 反式-4-戊基环己烷甲酸; 反-4-正戊基环己羧酸

Database IDs

• CAS Number: 38289-29-1
• MDL Number: MFCD00009964
• PubChem SID: 162239071; 24855823
• PubChem CID: 98882

CALCULATED PROPERTIES

• Acid pKa: 4.823076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1962016
• LogD (pH = 7.4): 1.4233049
• Log P: 3.9554503
• Molar Refractivity: 56.7985 cm^3
• Polarizability: 22.611057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C(lit.); 52-55°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)4C6H10CO2H

DETAILS

Sigma Aldrich - 261602

Packaging
5 g in glass bottle