ethyl 3-methylbutanoate

• ChemBase ID: 110664
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCOC(=O)CC(C)C
• Canonical SMILES: CCOC(=O)CC(C)C
• InChI: InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
• InChIKey: PPXUHEORWJQRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methylbutanoate
• IUPAC Traditional name: ethyl isovalerate
• Synonyms: Ethyl isovalerate; Ethyl isopentanoate; Ethyl 3-methylbutyrate; ETHYL ISOVALERATE; 异戊酸乙酯

Database IDs

• CAS Number: 108-64-5
• EC Number: 203-602-3
• MDL Number: MFCD00009203
• Beilstein Number: 1744677
• Merck Index: 143816
• PubChem SID: 24901110; 24901111; 24847081; 24886231; 162095904; 24881754
• PubChem CID: 7945
• FEMA ID: 2463
• Council of Europe Number: 442
• Flavis Number: 9.447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7114799
• LogD (pH = 7.4): 1.7114799
• Log P: 1.7114799
• Molar Refractivity: 35.9379 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -99 °C(lit.); -99°C
• Boiling Point: 131-133 °C(lit.); 131-133°C
• Flash Point: 26°C(78°F); 27 °C; 80.6 °F
• Density: 0.864 g/mL at 25 °C(lit.); 0.866
• Refractive Index: 1.3960; n20/D 1.396(lit.); n20/D 1.397; n20/D 1.398
• Vapor Pressure: 7.5 mmHg ( 20 °C)
• Organoleptic: apple

Safety Information

• RTECS: NY1504000
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/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: ≥97.0% (GC); ≥98%; ≥99.7% (GC); 98%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHCH2COOC2H5

DETAILS

MP Biomedicals - 05215872

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W246301

Packaging
1 kg in poly bottle
4 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - 112283

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W246328

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