3-methylbutyl 2-methylpropanoate

• ChemBase ID: 149742
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CC(C)CCOC(=O)C(C)C
• Canonical SMILES: CC(CCOC(=O)C(C)C)C
• InChI: InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: VFTGLSWXJMRZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-methylpropanoate
• IUPAC Traditional name: 3-methylbutyl 2-methylpropanoate
• Synonyms: Isoamyl isobutyrate; Isobutyric acid isoamyl ester; Isopentyl isobutyrate; 异丁酸异戊酯; 异丁基异戊酯

Database IDs

• CAS Number: 2050-01-3
• EC Number: 218-078-1
• MDL Number: MFCD00053719
• PubChem SID: 24901748; 162243904; 24901749
• PubChem CID: 519786
• FEMA ID: 3507
• Council of Europe Number: 294
• Flavis Number: 9.419

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7769885
• LogD (pH = 7.4): 2.7769885
• Log P: 2.7769885
• Molar Refractivity: 45.0364 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162°C; 169-171 °C(lit.)
• Flash Point: 129.2 °F; 54 °C; 56°C(133°F)
• Density: 0.856 g/mL at 25 °C(lit.); 0.857
• Refractive Index: 1.4070; n20/D 1.406(lit.)
• Organoleptic: apricot; honey

Safety Information

• UN Number: 2620; UN2620
• German water hazard class: 3
• 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 2620 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 70% isoamyl isobutyrate basis; 98%
• Grade: FG; Halal; Kosher; natural
• Compostion: 2-methylbutyl 2-methylpropanoate, 30%; 3-methylbutyl isobutyrate, 70%
• Impurities: 30% 2-methylbutyl isobutyrate
• Linear Formula: (CH3)2CHCO2CH2CH(R)CH(R)CH3, R=H or CH3

DETAILS

Sigma Aldrich - W350702

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

Sigma Aldrich - W350710

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