2-phenylethyl 2-methylbut-2-enoate

• ChemBase ID: 147179
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C/C=C(\C)/C(=O)OCCc1ccccc1
• Canonical SMILES: C/C=C(/C(=O)OCCc1ccccc1)\C
• InChI: InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3
• InChIKey: KVMWYGAYARXPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 2-methylbut-2-enoate
• IUPAC Traditional name: 2-phenylethyl 2-methylbut-2-enoate
• Synonyms: Benzyl carbinyl tiglate; Phenethyl tiglate; 惕各酸苯乙酯

Database IDs

• CAS Number: 55719-85-2
• EC Number: 259-774-5
• MDL Number: MFCD00036576
• PubChem SID: 162241370; 24901361
• PubChem CID: 5357002
• FEMA ID: 2870
• Council of Europe Number: 2186
• Flavis Number: 9.496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7074945
• LogD (pH = 7.4): 3.7074945
• Log P: 3.7074945
• Molar Refractivity: 61.4587 cm^3
• Polarizability: 23.75 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-140 °C/7 mmHg(lit.)
• Density: 1.018 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.514(lit.)
• Organoleptic: herbaceous; raspberry; rose; strawberry; green

Safety Information

• RTECS: EM9255000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥94%
• Grade: Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH=C(CH3)CO2CH2CH2C6H5

DETAILS

Sigma Aldrich - W287008

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