propyl 2-methylpentanoate

• ChemBase ID: 295686
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCC(C)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)C(CCC)C
• InChI: InChI=1S/C9H18O2/c1-4-6-8(3)9(10)11-7-5-2/h8H,4-7H2,1-3H3
• InChIKey: AJYNZTLCODJWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-methylpentanoate
• IUPAC Traditional name: propyl 2-methylpentanoate
• Synonyms: 2-Methylvaleric acid n-propyl ester; n-Propyl 2-methylpentanoate; n-Propyl 2-methylvalerate; 2-甲基戊酸正丙酯

Database IDs

• CAS Number: 6639-14-1
• MDL Number: MFCD01632135
• PubChem SID: 180681217
• PubChem CID: 226895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9345381
• LogD (pH = 7.4): 2.9345381
• Log P: 2.9345381
• Molar Refractivity: 45.0888 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 51°C(124°F)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%