prop-2-en-1-yl butanoate

• ChemBase ID: 137054
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCCC(=O)OCC=C
• Canonical SMILES: CCCC(=O)OCC=C
• InChI: InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
• InChIKey: RMZIOVJHUJAAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl butanoate
• IUPAC Traditional name: prop-2-en-1-yl butanoate
• Synonyms: Allyl butyrate; 丁酸烯丙酯

Database IDs

• CAS Number: 2051-78-7
• EC Number: 218-129-8
• MDL Number: MFCD00009395
• PubChem SID: 24900801; 162231319; 24854811
• PubChem CID: 16324
• FEMA ID: 2021
• Council of Europe Number: 280
• Flavis Number: 9.054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7989026
• LogD (pH = 7.4): 1.7989026
• Log P: 1.7989026
• Molar Refractivity: 35.8034 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-45 °C/15 mmHg(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 0.902 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)
• Organoleptic: apricot; peach

Safety Information

• RTECS: ES5775000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-21/22-36/37/38
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301 + H311-H315-H319-H335; 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: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: Kosher
• Linear Formula: CH3CH2CH2CO2CH2CH=CH2

DETAILS

Sigma Aldrich - W202118

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