propyl decanoate

• ChemBase ID: 133978
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CCCCCCCCCC(=O)OCCC
• Canonical SMILES: CCCCCCCCCC(=O)OCCC
• InChI: InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3
• InChIKey: OVFMRFMJVFDSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl decanoate
• IUPAC Traditional name: propyl decanoate
• Synonyms: Decanoic acid n-propyl ester; n-Propyl caprate; n-Propyl decanoate; Capric acid propyl ester; Propyl decanoate; 癸酸正丙酯

Database IDs

• CAS Number: 30673-60-0
• EC Number: 250-283-1
• MDL Number: MFCD00056329
• PubChem SID: 162228255
• PubChem CID: 121739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.614395
• LogD (pH = 7.4): 4.614395
• Log P: 4.614395
• Molar Refractivity: 63.5193 cm^3
• Polarizability: 25.439863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 254°C
• Flash Point: 115°C(239°F)
• Density: 0.86; 0.87 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 98%