ethyl (2E)-2-methylbut-2-enoate

• ChemBase ID: 148796
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCOC(=O)/C(=C/C)/C
• Canonical SMILES: CCOC(=O)/C(=C/C)/C
• InChI: InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3
• InChIKey: OAPHLAAOJMTMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-methylbut-2-enoate; ethyl 2-methylbut-2-enoate
• IUPAC Traditional name: ethyl tiglate; ethyl 2-methylbut-2-enoate
• Synonyms: Ethyl trans-2,3-dimethylacrylate; Ethyl (E)-2-methyl-2-butenoate; Ethyl trans-2-methyl-2-butenoate; Ethyl tiglate; 反式-2-甲基-2-丁烯酸乙酯; 惕各酸乙酯

Database IDs

• CAS Number: 5837-78-5
• EC Number: 227-425-6
• MDL Number: MFCD00015183
• Beilstein Number: 1720895
• Merck Index: 149433
• PubChem SID: 24901107; 162242970
• PubChem CID: 5281163
• FEMA ID: 2460
• Council of Europe Number: 2185
• Flavis Number: 9.495

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0511682
• LogD (pH = 7.4): 2.0511682
• Log P: 2.0511682
• Molar Refractivity: 36.8397 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: 154-156 °C(lit.); 156°C
• Flash Point: 111.2 °F; 44 °C; 46°C(114°F)
• Density: 0.923 g/mL at 25 °C(lit.); 0.930
• Refractive Index: 1.4340; n20/D 1.435(lit.)
• Organoleptic: caramel; raspberry; fruity

Safety Information

• RTECS: EM9252700
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16-27-36/37/39
• 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
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: Halal
• Linear Formula: CH3CH=C(CH3)CO2C2H5

DETAILS

Sigma Aldrich - W246018

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