prop-2-en-1-yl 3-methylbutanoate

• ChemBase ID: 107355
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC(C)CC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)CC(C)C
• InChI: InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
• InChIKey: HOMAGVUCNZNWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 3-methylbutanoate
• IUPAC Traditional name: allyl isovalerate
• Synonyms: ALLYLISOVALERATE; Allyl isovalerate; Isopropyl allyl acetic acid; 异戊酸烯丙酯

Database IDs

• CAS Number: 2835-39-4
• EC Number: 220-609-7
• MDL Number: MFCD00048350
• PubChem SID: 162094868; 24900819
• PubChem CID: 17816
• FEMA ID: 2045
• Council of Europe Number: 2098
• Flavis Number: 9.489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0859218
• LogD (pH = 7.4): 2.0859218
• Log P: 2.0859218
• Molar Refractivity: 40.352 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155 °C(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 0.88 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416(lit.)
• Organoleptic: apple; cherry; wine-like; fruity

Safety Information

• RTECS: NY1412000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%
• Grade: Kosher
• Linear Formula: (CH3)2CHCH2CO2CH2CH=CH2

DETAILS

MP Biomedicals - 05203418

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W204501

Packaging
1 kg in poly bottle
Packaged in glass bottles
1 sample in glass bottle
4, 9 kg in steel drum