dodecyl acetate

• ChemBase ID: 104226
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCCCCCCOC(=O)C
• Canonical SMILES: CCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3
• InChIKey: VZWGRQBCURJOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyl acetate
• IUPAC Traditional name: dodecyl acetate
• Synonyms: Lauryl acetate; Lauryl acetate; Dodecyl acetate; Dodecyl acetate; Acetate C-12; Acetic acid, dodecyl ester; Dodecanol acetate; LAURYL ACETATE; 乙酸月桂酯; 醋酸十二酯; 乙酸月桂酯; 醋酸十二酯

Database IDs

• CAS Number: 112-66-3
• EC Number: 203-995-1
• MDL Number: MFCD00008973
• PubChem SID: 24901208; 162091063; 24893660
• PubChem CID: 8205
• FEMA ID: 2616
• Council of Europe Number: 200
• Flavis Number: 9.01

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8029966
• LogD (pH = 7.4): 4.8029966
• Log P: 4.8029966
• Molar Refractivity: 68.0944 cm^3
• Polarizability: 27.283884 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/15 mmHg(lit.); 150°C @15 mm Hg
• Flash Point: 113 °C; 235.4 °F
• Density: 0.86 g/ml; 0.865 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)
• Organoleptic: citrus; rose

Safety Information

• Storage Condition: 2-8°C
• RTECS: AH3525000
• German water hazard class: 2
• Risk Statements: 53
• GHS Hazard statements: H413
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99%; ≥98%; 97%
• Grade: Kosher; NI
• Linear Formula: CH3CO2(CH2)11CH3

DETAILS

MP Biomedicals - 05204311

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155179

Purity: ~99% 1 ml = approx. 0.86 g

Sigma Aldrich - W261602

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

Sigma Aldrich - D221953

Packaging
25, 100 g in glass bottle