3-methylbutyl propanoate

• ChemBase ID: 109312
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCC(=O)OCCC(C)C
• Canonical SMILES: CCC(=O)OCCC(C)C
• InChI: InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
• InChIKey: XAOGXQMKWQFZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl propanoate
• IUPAC Traditional name: 3-methylbutyl propanoate
• Synonyms: ISOAMYL PROPIONATE; Amyl propionate; Isoamyl propionate, mixture of isomers; 丙酸异戊酯; 丙酸异戊酯; 丙酸戊酯; 丙酸异戊酯，异构体混合物

Database IDs

• CAS Number: 105-68-0
• EC Number: 203-322-1
• MDL Number: MFCD00048611
• PubChem SID: 24900850; 162094935; 24900849
• PubChem CID: 7772
• FEMA ID: 2082
• Council of Europe Number: 417
• Flavis Number: 9.136

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2340024
• LogD (pH = 7.4): 2.2340024
• Log P: 2.2340024
• Molar Refractivity: 40.4619 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: 156 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 0.871 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.)
• Organoleptic: apple; apricot; banana; citrus; pineapple; tomato; wine-like; apple; pear

Safety Information

• RTECS: NT0190000
• UN Number: 3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: ≥98%
• Grade: Kosher; natural; NI
• Compostion: 2-methylbutyl propionate, 20%; isoamyl propionate, 80%
• Linear Formula: C2H5CO2CH2CH2CH(CH3)2

DETAILS

Sigma Aldrich - W208205

Biochem/physiol Actions
Odor at 2.0%
Taste at 30 ppm
Other Notes
Natural occurrence: Fresh apple, tomato, white and red wine, apple wine.
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in steel drum

Sigma Aldrich - W208213

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