hexyl 2-methylpropanoate

• ChemBase ID: 146534
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCCOC(=O)C(C)C
• Canonical SMILES: CCCCCCOC(=O)C(C)C
• InChI: InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3
• InChIKey: CYHBDKTZDLSRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-methylpropanoate
• IUPAC Traditional name: hexyl 2-methylpropanoate
• Synonyms: Hexyl-2-methylpropionate; Hexyl isobutyrate; 异丁酸己酯

Database IDs

• CAS Number: 2349-07-7
• EC Number: 219-075-8
• MDL Number: MFCD00027297
• PubChem SID: 24901513; 162240728
• PubChem CID: 16872
• FEMA ID: 3172
• Council of Europe Number: 646
• Flavis Number: 9.478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3791068
• LogD (pH = 7.4): 3.3791068
• Log P: 3.3791068
• Molar Refractivity: 49.6898 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: insoluble
• Flash Point: 163.4 °F; 73 °C
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)
• Organoleptic: grape; wine-like

Safety Information

• RTECS: NQ4695000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: (CH3)2CHCO2(CH2)5CH3

DETAILS

Sigma Aldrich - W317209

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