hexyl 2-methylbutanoate

• ChemBase ID: 150993
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCOC(=O)C(C)CC
• Canonical SMILES: CCCCCCOC(=O)C(CC)C
• InChI: InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
• InChIKey: YUECNVSODFDKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-methylbutanoate
• IUPAC Traditional name: hexyl 2-methylbutanoate
• Synonyms: Hexyl 2-methylbutyrate; Hexyl 2-methylbutanoate; 2-甲基丁酸己酯

Database IDs

• CAS Number: 10032-15-2
• EC Number: 233-106-2
• MDL Number: MFCD00048880
• PubChem SID: 24901739; 162245152
• PubChem CID: 24838
• FEMA ID: 3499
• Council of Europe Number: 4132
• Flavis Number: 9.507

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8236754
• LogD (pH = 7.4): 3.8236754
• Log P: 3.8236754
• Molar Refractivity: 54.2908 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217-219 °C(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)
• Organoleptic: fruity; green

Safety Information

• RTECS: ET5675000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3077 9/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: C2H5CH(CH3)CO2(CH2)5CH3

DETAILS

Sigma Aldrich - W349909

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