but-3-en-1-ylbenzene

• ChemBase ID: 110996
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: C=CCCc1ccccc1
• Canonical SMILES: C=CCCc1ccccc1
• InChI: InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
• InChIKey: PBGVMIDTGGTBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-en-1-ylbenzene
• IUPAC Traditional name: benzene, 3-butenyl-
• Synonyms: 4-Phenyl-1-butene; 4-PHENYL-1-BUTENE; 4-苯基-1-丁烯

Database IDs

• CAS Number: 768-56-9
• EC Number: 405-980-7
• MDL Number: MFCD00026111
• PubChem SID: 162096222; 24898267
• PubChem CID: 13033

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5163853
• LogD (pH = 7.4): 3.5163853
• Log P: 3.5163853
• Molar Refractivity: 44.9463 cm^3
• Polarizability: 17.477322 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-177 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.88 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.507(lit.)

Safety Information

• RTECS: EM9000000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3295
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 38-51/53
• Safety Statements: 37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: C6H5CH2CH2CH=CH2

DETAILS

MP Biomedicals - 05217357

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P20602

Packaging
10, 50 mL in glass bottle