3-methylbutyl butanoate

• ChemBase ID: 108872
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCC(=O)OCCC(C)C
• Canonical SMILES: CCCC(=O)OCCC(C)C
• InChI: InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
• InChIKey: PQLMXFQTAMDXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl butanoate
• IUPAC Traditional name: isopentyl butanoate
• Synonyms: ISOAMYL BUTYRATE; Isoamyl butyrate; Butyric acid isopentyl ester; Isopentyl butyrate; Isopentyl butyrate; 丁酸异戊酯

Database IDs

• CAS Number: 106-27-4
• EC Number: 203-380-8
• MDL Number: MFCD00044888
• Merck Index: 145115
• PubChem SID: 24900828; 24900829; 162088920
• PubChem CID: 7795
• FEMA ID: 2060
• Council of Europe Number: 282
• Flavis Number: 9.055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.678571
• LogD (pH = 7.4): 2.678571
• Log P: 2.678571
• Molar Refractivity: 45.0629 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -73°C
• Boiling Point: 178°C; 184-185 °C(lit.)
• Flash Point: 136.4 °F; 58 °C; 59°C(138°F)
• Density: 0.862 g/mL at 25 °C(lit.); 0.88
• Refractive Index: 1.411; n20/D 1.411(lit.)
• Vapor Density: 5.45 (vs air)
• Organoleptic: apple; banana; berry; honey; hop oil; melon; papaya; tropical; whiskey; green; apricot; banana; pineapple

Safety Information

• RTECS: ET5034000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN2620
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38; 36/37/38-52/53; R:36/37/38
• Safety Statements: 26-36/37/39; 26-37-61; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H315-H319-H335-H402-H412
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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: ≥98%; 80% isoamyl butyrate basis; 95+%; 98%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: CH3CH2CH2CO2CH2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05209048

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W206016

Biochem/physiol Actions
Odor at 2.0%
Taste at 5 ppm
General description
Natural Occurrence: Melon, papaya, hop oil, grape brandy, bourbon whiskey, honey, jack fruit.
Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
100 g in glass bottle
20 kg in comp drum

Sigma Aldrich - W206008

Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in comp drum