3-methylbutyl octanoate

• ChemBase ID: 106891
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CCCCCCCC(=O)OCCC(C)C
• Canonical SMILES: CCCCCCCC(=O)OCCC(C)C
• InChI: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
• InChIKey: XKWSWANXMRXDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl octanoate
• IUPAC Traditional name: 3-methylbutyl octanoate
• Synonyms: ISOAMYL CAPRYLATE; Isoamyl caprylate; Isoamyl octanoate; 辛酸异戊酯

Database IDs

• CAS Number: 2035-99-6
• EC Number: 218-004-8
• MDL Number: MFCD00048917
• PubChem SID: 24900847; 24900846; 162088791
• PubChem CID: 16255
• FEMA ID: 2080
• Council of Europe Number: 401
• Flavis Number: 9.12

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4568458
• LogD (pH = 7.4): 4.4568458
• Log P: 4.4568458
• Molar Refractivity: 63.4669 cm^3
• Polarizability: 25.439863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 260 °C; 267-268 °C
• Flash Point: 113 °C; 235.4 °F
• Density: 0.861 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)
• Organoleptic: apple; coconut; fruity; green; waxy; pineapple; sweet; fruity

Safety Information

• RTECS: RH0770000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; natural; NI
• Description: mixture of isoamyl octanoate and 2-methylbutyl octanoate
• Linear Formula: CH3(CH2)6CO2CH2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05201786

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W208000

Biochem/physiol Actions
Taste at 20 ppm
Other Notes
Natural occurrence: Scotch, whiskey, bourbon whiskey, wine, banana, apple and strawberry.
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in poly drum

Sigma Aldrich - W208019

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