ethyl 3-methyl-3-phenyloxirane-2-carboxylate

• ChemBase ID: 110404
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: CCOC(=O)C1OC1(C)c1ccccc1
• Canonical SMILES: CCOC(=O)C1OC1(C)c1ccccc1
• InChI: InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
• InChIKey: LQKRYVGRPXFFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-3-phenyloxirane-2-carboxylate
• IUPAC Traditional name: ethyl methylphenylglycidate
• Synonyms: Ethyl methylphenylglycidate; Strawberry aldehyde; Aldehyde C-16; Ethyl methylphenylglycidate; Ethyl 3-methyl-3-phenylglycidate; ETHYL β-METHYL-β-PHENYLGLYCIDATE; 3-Methyl-3-phenylglycidic acid ethyl ester; 3-Phenyl-2,3-epoxybutyric acid ethyl ester; Ethyl 3-methyl-3-phenylglycidate, cis + trans; 十六醛; 3-甲基-3-苯基缩水甘油酸乙酯; 3-甲基-3-苯基缩水甘油酸乙酯,顺式+反式

Database IDs

• CAS Number: 77-83-8
• EC Number: 201-061-8
• MDL Number: MFCD00022338
• Beilstein Number: 12299
• PubChem SID: 24901091; 162096986
• PubChem CID: 6501
• FEMA ID: 2444
• Wikipedia Title: Ethyl_methylphenylglycidate
• Council of Europe Number: 6002
• Flavis Number: 16.015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2104828
• LogD (pH = 7.4): 2.2104828
• Log P: 2.2104828
• Molar Refractivity: 55.3121 cm^3
• Polarizability: 22.101767 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Colorless to pale yellow liquid
• Melting Point: 7–8 °C
• Boiling Point: 272°C; 272-275 °C(lit.); 272–275 °C; 272-275°C
• Flash Point: 100.4 °F; 134°C(273°F); 38 °C
• Density: 1.044; 1.044 g/ml; 1.087 g/mL at 25 °C(lit.); 1.09-1.10 g/cm^3
• Refractive Index: 1.5050; n20/D 1.505(lit.)
• Organoleptic: strawberry; sweet

Safety Information

• RTECS: MW5250000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H303
• GHS Precautionary statements: P261-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 1993 3/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: Kosher
• Empirical Formula (Hill Notation): C12H14O3

DETAILS

MP Biomedicals - 05214864

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W244406

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum