hexyl 3-methylbutanoate

• ChemBase ID: 109779
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCOC(=O)CC(C)C
• Canonical SMILES: CCCCCCOC(=O)CC(C)C
• InChI: InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
• InChIKey: RSDDTPVXLMVLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 3-methylbutanoate
• IUPAC Traditional name: hexyl 3-methylbutanoate
• Synonyms: HEXYL ISOVALERATE; Hexyl 3-methylbutanoate; Hexyl isovalerate; 3-甲基丁酸己酯; 异戊酸己酯

Database IDs

• CAS Number: 10032-13-0; 10632-13-0
• EC Number: 233-105-7
• MDL Number: MFCD00048883
• Beilstein Number: 1759161
• PubChem SID: 24889184; 24901741; 162096305
• PubChem CID: 61455
• FEMA ID: 3500
• Council of Europe Number: 10692
• Flavis Number: 9.529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5677083
• LogD (pH = 7.4): 3.5677083
• Log P: 3.5677083
• Molar Refractivity: 54.2649 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: 215 °C(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.857 g/mL at 20 °C(lit.); 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.418(lit.); n20/D 1.419
• Organoleptic: apple

Safety Information

• RTECS: EK7908500
• 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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.7% (GC)
• Grade: analytical standard; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHCH2CO2(CH2)5CH3; (CH3)2CHCH2COO(CH2)5CH3

DETAILS

MP Biomedicals - 05212558

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W350001

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