methyl 3-methylbut-2-enoate

• ChemBase ID: 91438
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O(C(=O)C=C(C)C)C
• Canonical SMILES: COC(=O)C=C(C)C
• InChI: InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3
• InChIKey: FZIBCCGGICGWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylbut-2-enoate
• IUPAC Traditional name: methyl 3-methylbut-2-enoate
• Synonyms: Methyl-3,3-dimethylacrylate; Methyl 3,3-dimethylacrylate; Methyl 3-methyl-2-butenoate; 3,3-Dimethylacrylic acid methyl ester; Methyl 3-methyl-2-butenoate; Methyl 3,3-dimethylacrylate; methyl 3-methylbut-2-enoate; 3,3-二甲基丙烯酸甲酯; 3-甲基-2-丁烯酸甲酯; 3,3-二甲氧基丙烯酸甲酯

Database IDs

• CAS Number: 924-50-5
• EC Number: 213-107-4
• MDL Number: MFCD00043940
• Beilstein Number: 1741592
• PubChem SID: 24862919; 24864251; 162078137
• PubChem CID: 13546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.542171
• LogD (pH = 7.4): 1.542171
• Log P: 1.542171
• Molar Refractivity: 32.016 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -41°C
• Boiling Point: 134-139°C; 70-75 °C/60 mmHg(lit.)
• Flash Point: 33°C(91°F); 37 °C; 98.6 °F
• Density: 0.873 g/mL at 25 °C; 0.935 g/mL at 20 °C; 0.936
• Refractive Index: 1.4375; n20/D 1.4364(lit.); n20/D 1.437
• Hydrophobicity(logP): 1.725

Safety Information

• Storage Warning: Irritant; Light Sensitive
• UN Number: 3272; UN3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: (CH3)2C=CHCOOCH3

DETAILS

Sigma Aldrich - 368571

Packaging
5, 25 g in glass bottle