2-propylheptanoic acid

• ChemBase ID: 299600
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCC(CCC)C(=O)O
• Canonical SMILES: CCCCCC(C(=O)O)CCC
• InChI: InChI=1S/C10H20O2/c1-3-5-6-8-9(7-4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
• InChIKey: RXGPYPPCEXISOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylheptanoic acid
• IUPAC Traditional name: 2-propylheptanoic acid
• Synonyms: 2-n-Propylheptanoic acid

Database IDs

• CAS Number: 31080-39-4
• MDL Number: MFCD01723758
• PubChem SID: 180685131
• PubChem CID: 35728

CALCULATED PROPERTIES

• Acid pKa: 5.2103066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2182417
• LogD (pH = 7.4): 1.5145185
• Log P: 3.6875885
• Molar Refractivity: 49.4511 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MJ2320000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%