ethyl 2-methylpentanoate

• ChemBase ID: 128213
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCC(C)C(=O)OCC
• Canonical SMILES: CCCC(C(=O)OCC)C
• InChI: InChI=1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3
• InChIKey: HZPKNSYIDSNZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylpentanoate
• IUPAC Traditional name: manzanate
• Synonyms: Manzanate; Ethyl 2-methylpentanoate; Ethyl 2-methylpentanoate; 2-Methylvaleric acid ethyl ester; Ethyl 2-methylvalerate; Ethyl α-methylvalerate; Melon valerate; Manzanate; 2-甲基戊酸乙酯

Database IDs

• CAS Number: 39255-32-8
• EC Number: 254-384-1
• MDL Number: MFCD00036564
• PubChem SID: 24901731; 162222522
• PubChem CID: 62902
• FEMA ID: 3488
• Wikipedia Title: Manzanate
• Council of Europe Number: 10616
• Flavis Number: 9.526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4120157
• LogD (pH = 7.4): 2.4120157
• Log P: 2.4120157
• Molar Refractivity: 40.5648 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153°C; 153-152 °C(lit.)
• Flash Point: 102.2 °F; 39 °C; 40°C(104°F)
• Density: 0.864; 0.864 g/mL at 25 °C(lit.)
• Refractive Index: 1.4030; n20/D 1.403(lit.)
• Organoleptic: pineapple

Safety Information

• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• 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

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥98%; 98%
• Linear Formula: CH3CH2CH2CH(CH3)CO2C2H5

DETAILS

Sigma Aldrich - W348805

Packaging
1 kg in glass bottle
200 g in poly bottle
1 sample in glass bottle
250 g in glass bottle
4 kg in steel drum