butyl dodecanoate

• ChemBase ID: 149482
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CCCCCCCCCCCC(=O)OCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3
• InChIKey: NDKYEUQMPZIGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl dodecanoate
• IUPAC Traditional name: dodecanoic acid, butyl ester
• Synonyms: Butyl dodecanoate; Butyl laurate; Lauric acid butyl ester; Butyl laurate; Butyl dodecanoate; Dodecanoic acid n-butyl ester; n-Butyl laurate; n-Butyl dodecanoate; 十二酸丁酯; 月桂酸丁酯; 月桂酸正丁酯; 月桂酸丁酯; 十二酸丁酯; 十二烷酸正丁酯

Database IDs

• CAS Number: 106-18-3
• EC Number: 203-370-3
• MDL Number: MFCD00042870
• Beilstein Number: 1776360
• PubChem SID: 24900917; 24874813; 162243647
• PubChem CID: 61015
• FEMA ID: 2206
• Council of Europe Number: 376
• Flavis Number: 9.1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.948101
• LogD (pH = 7.4): 5.948101
• Log P: 5.948101
• Molar Refractivity: 77.3223 cm^3
• Polarizability: 30.972935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -10 °C(lit.); -10°C
• Boiling Point: 166°C; 180 °C/18 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.855 g/mL at 25 °C(lit.); 0.86
• Refractive Index: 1.435; n20/D 1.435; n20/D 1.435(lit.)
• Organoleptic: oily

Safety Information

• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99+%
• Linear Formula: CH3(CH2)10COO(CH2)3CH3

DETAILS

Sigma Aldrich - W220604

Packaging
1 kg in glass bottle
100 g in glass bottle
4 kg in poly drum

Sigma Aldrich - 61642

Packaging
250 mL in glass bottle