(1E)-buta-1,3-dien-1-ylbenzene

• ChemBase ID: 142998
• Molecular Formular: C10H10
• Molecular Mass: 130.1864
• Monoisotopic Mass: 130.07825032
• SMILES: C=C/C=C/c1ccccc1
• Canonical SMILES: C=C/C=C/c1ccccc1
• InChI: InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h2-9H,1H2/b7-3+
• InChIKey: XZKRXPZXQLARHH-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-buta-1,3-dien-1-ylbenzene
• IUPAC Traditional name: (1E)-buta-1,3-dien-1-ylbenzene
• Synonyms: [(E)-1,3-Butadienyl]benzene; trans-1-Phenyl-1,3-butadiene; [(E)-1,3-丁二烯基]苯; 反式-1-苯基-1,3-丁二烯

Database IDs

• CAS Number: 16939-57-4
• MDL Number: MFCD00060912
• Beilstein Number: 1901458
• PubChem SID: 162237224
• PubChem CID: 5371758

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2371635
• LogD (pH = 7.4): 3.2371635
• Log P: 3.2371635
• Molar Refractivity: 46.0629 cm^3
• Polarizability: 17.417946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 131 °F; 55 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-20-36/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Contains: ~0.2% 2,6-di-tert-butyl-4-methylphenol as stabilizer
• Empirical Formula (Hill Notation): C10H10

DETAILS

Sigma Aldrich - 712124

Packaging
1 g in glass bottle