decyl butanoate

• ChemBase ID: 148435
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCCCCOC(=O)CCC
• Canonical SMILES: CCCCCCCCCCOC(=O)CCC
• InChI: InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3
• InChIKey: PUCQHFICPFUPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl butanoate
• IUPAC Traditional name: decyl butanoate
• Synonyms: Decyl butyrate; 丁酸癸酯

Database IDs

• CAS Number: 5454-09-1
• EC Number: 226-700-8
• MDL Number: MFCD00083566
• PubChem SID: 162242611; 24901024
• PubChem CID: 229387
• FEMA ID: 2368
• Council of Europe Number: 273
• Flavis Number: 9.047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.058964
• LogD (pH = 7.4): 5.058964
• Log P: 5.058964
• Molar Refractivity: 68.1203 cm^3
• Polarizability: 27.283884 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 134-135 °C/8 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.862 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Organoleptic: fatty; waxy; citrus

Safety Information

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 97%
• Grade: Kosher
• Linear Formula: CH3CH2CH2CO2(CH2)9CH3

DETAILS

Sigma Aldrich - W236802

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum