benzyl 2-methylidenepentanoate

• ChemBase ID: 139475
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CCCC(=C)C(=O)OCc1ccccc1
• Canonical SMILES: CCCC(=C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16O2/c1-3-7-11(2)13(14)15-10-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10H2,1H3
• InChIKey: VVMMMVHSJPQPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-methylidenepentanoate
• IUPAC Traditional name: benzyl 2-methylidenepentanoate
• Synonyms: Benzyl 2-propylacrylate; 2-丙基丙烯酸苄酯

Database IDs

• CAS Number: 118785-93-6
• MDL Number: MFCD05664269
• PubChem SID: 24881270; 162233723
• PubChem CID: 16217416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9213357
• LogD (pH = 7.4): 3.9213357
• Log P: 3.9213357
• Molar Refractivity: 60.2322 cm^3
• Polarizability: 23.7462 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: H2C=C(CH2CH2CH3)CO2CH2C6H5

DETAILS

Sigma Aldrich - 590126

Packaging
250 mg in glass bottle