ethenyl 2,2-dimethylpropanoate

• ChemBase ID: 149151
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC(C)(C)C(=O)OC=C
• Canonical SMILES: C=COC(=O)C(C)(C)C
• InChI: InChI=1S/C7H12O2/c1-5-9-6(8)7(2,3)4/h5H,1H2,2-4H3
• InChIKey: YCUBDDIKWLELPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: ethenyl 2,2-dimethylpropanoate
• Synonyms: Vinyl pivalate; 新戊酸乙烯酯

Database IDs

• CAS Number: 3377-92-2
• EC Number: 222-175-4
• MDL Number: MFCD00059211
• PubChem SID: 24847613; 162243319
• PubChem CID: 256591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2267592
• LogD (pH = 7.4): 2.2267592
• Log P: 2.2267592
• Molar Refractivity: 34.8074 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 0.866 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.405(lit.)

Safety Information

• RTECS: UA2459495
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45-46-11-20/21/22-36/37/38
• Safety Statements: 53-16-23-36/37/39-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H315-H319-H332-H335-H350
• GHS Precautionary statements: P201-P210-P261-P280-P305 + P351 + P338-P308 + P313
• 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 2

Product Information

• Purity: 99%
• Contains: 6-15 ppm monomethyl ether hydroquinone as stabilizer
• Linear Formula: (CH3)3CCO2CH=CH2

DETAILS

Sigma Aldrich - 124400

Packaging
1 L in glass bottle
250 mL in glass bottle