decyl acetate

• ChemBase ID: 104880
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
• InChIKey: NUPSHWCALHZGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl acetate
• IUPAC Traditional name: decyl acetate
• Synonyms: Acetic acid n-decyl ester; n-Decyl acetate; Capryl acetate; n-DECYL ACETATE; Decyl acetate; 乙酸癸酯; 正癸基乙酸酯

Database IDs

• CAS Number: 112-17-4
• EC Number: 203-942-2
• MDL Number: MFCD00026538
• Beilstein Number: 1762123
• PubChem SID: 162091990; 24901023
• PubChem CID: 8167
• FEMA ID: 2367
• Council of Europe Number: 199
• Flavis Number: 9.009

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9138594
• LogD (pH = 7.4): 3.9138594
• Log P: 3.9138594
• Molar Refractivity: 58.8924 cm^3
• Polarizability: 23.596272 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127 °C/20 mmHg(lit.); 244°C
• Flash Point: >113 °C; >235.4 °F; 113 °C; 125°C(257°F); 235 °F
• Density: 0.863 g/mL at 25 °C(lit.); 0.867; 0.87 g/ml
• Refractive Index: 1.4270; n20/D 1.427(lit.)
• Organoleptic: orange; pineapple; rose

Safety Information

• Storage Condition: 2-8°C
• RTECS: AG5235000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥95%; ≥99% (GC); 95+%; 98%
• Grade: Kosher; NI
• Linear Formula: CH3CO2(CH2)9CH3

DETAILS

MP Biomedicals - 02157526

1 ml = approx. 0.87 g

Sigma Aldrich - W236705

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