butyl decanoate

• ChemBase ID: 152383
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCCCC(=O)OCCCC
• Canonical SMILES: CCCCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3
• InChIKey: ZRNCNTSXSYXHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl decanoate
• IUPAC Traditional name: butyl decanoate
• Synonyms: Butyl caprate; Butyl decanoate; 癸酸正丁酯; 癸酸丁酯

Database IDs

• CAS Number: 30673-36-0
• EC Number: 250-280-5
• MDL Number: MFCD00053823
• Beilstein Number: 1769651
• PubChem SID: 24846933; 162246528
• PubChem CID: 35408

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

• Density: 0.86 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.430

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Linear Formula: CH3(CH2)8COO(CH2)3CH3

DETAILS

Sigma Aldrich - 10969

Packaging
100 mL in glass bottle