2-methylbutyl 2-methylbutanoate

• ChemBase ID: 142128
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCC(C)COC(=O)C(C)CC
• Canonical SMILES: CCC(COC(=O)C(CC)C)C
• InChI: InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
• InChIKey: PVYFCGRBIREQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutyl 2-methylbutanoate
• IUPAC Traditional name: 2-methylbutyl 2-methylbutanoate
• Synonyms: DL-2-Methylbutyric acid 2-methylbutyl ester; 2-Methylbutyl 2-methylbutyrate; DL-2-甲基丁酸2-甲基丁酯; 2-甲基丁酸2-甲基丁酯

Database IDs

• CAS Number: 2445-78-5
• EC Number: 219-497-2
• MDL Number: MFCD00059395
• PubChem SID: 162236359; 24901664; 24901665
• PubChem CID: 17129
• FEMA ID: 3359
• Council of Europe Number: 10773
• Flavis Number: 9.516

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.299511
• LogD (pH = 7.4): 3.299511
• Log P: 3.299511
• Molar Refractivity: 49.5604 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72 °C/11 mmHg(lit.)
• Flash Point: 152.6 °F; 67 °C
• Density: 0.855 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.411-1.417(lit.)
• Organoleptic: apple; apple; floral

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens; no known allergens, no known allergens

Product Information

• Purity: ≥90%; ≥98%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: C2H5CH(CH3)CO2CH2CH(CH3)C2H5

DETAILS

Sigma Aldrich - W335916

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle

Sigma Aldrich - W335908

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