decyl propanoate

• ChemBase ID: 148134
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CCCCCCCCCCOC(=O)CC
• Canonical SMILES: CCCCCCCCCCOC(=O)CC
• InChI: InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3-12H2,1-2H3
• InChIKey: HUOYUOXEIKDMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl propanoate
• IUPAC Traditional name: decyl propanoate
• Synonyms: Decyl propionate; 丙酸癸酯

Database IDs

• CAS Number: 5454-19-3
• EC Number: 226-703-4
• MDL Number: MFCD00085190
• PubChem SID: 162242311; 24901025
• PubChem CID: 229385
• FEMA ID: 2369
• Council of Europe Number: 408
• Flavis Number: 9.127

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: 123-124 °C/8 mmHg(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 0.864 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.429(lit.)
• Organoleptic: ethereal; fruity; wine-like

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥96%
• Linear Formula: C2H5CO2(CH2)9CH3