3-methylbutyl dodecanoate

• ChemBase ID: 110459
• Molecular Formular: C17H34O2
• Molecular Mass: 270.45066
• Monoisotopic Mass: 270.25588033
• SMILES: CCCCCCCCCCCC(=O)OCCC(C)C
• Canonical SMILES: CCCCCCCCCCCC(=O)OCCC(C)C
• InChI: InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
• InChIKey: FVKRIDSRWFEQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl dodecanoate
• IUPAC Traditional name: 3-methylbutyl dodecanoate
• Synonyms: Isoamyl laurate; ISOAMYL LAURATE; Dodecanoic acid isopentyl ester; Isoamyl laurate; Isopentyl dodecanoate; 月桂酸异戊酯; 十二烷酸异丁酯

Database IDs

• CAS Number: 6309-51-9
• EC Number: 228-626-1
• MDL Number: MFCD00048429
• PubChem SID: 162095974; 24900842
• PubChem CID: 61386
• FEMA ID: 2077
• Council of Europe Number: 379
• Flavis Number: 9.103

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2351203
• LogD (pH = 7.4): 6.2351203
• Log P: 6.2351203
• Molar Refractivity: 81.8709 cm^3
• Polarizability: 32.81786 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: >113 °C; >235.4 °F; 164°C(327°F)
• Density: 0.856 g/mL at 25 °C(lit.); 0.86
• Refractive Index: 1.436; n20/D 1.436(lit.)
• Organoleptic: beer; brandy; creamy; grape; waxy; wine-like; plum; rum

Safety Information

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%
• Grade: NI
• Linear Formula: CH3(CH2)10CO2CH2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05215120

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W207705

Biochem/physiol Actions
Odor at 5.0%
Taste at 10 ppm
Other Notes
Natural occurrence: Rum, malt, whiskey, white and plum wines, beer, grape brandy.
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum