1,4-didodecylbenzene

• ChemBase ID: 142012
• Molecular Formular: C30H54
• Molecular Mass: 414.74976
• Monoisotopic Mass: 414.42255173
• SMILES: CCCCCCCCCCCCc1ccc(cc1)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCc1ccc(cc1)CCCCCCCCCCCC
• InChI: InChI=1S/C30H54/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-27-30(28-26-29)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
• InChIKey: UDDNERKMSGPLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-didodecylbenzene
• IUPAC Traditional name: 1,4-didodecylbenzene
• Synonyms: 1,4-Didodecylbenzene; 1,4-二(十二烷基)苯

Database IDs

• CAS Number: 5149-65-5
• MDL Number: MFCD05865207
• PubChem SID: 24882822; 162236244
• PubChem CID: 15597206

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.7806
• LogD (pH = 7.4): 12.7806
• Log P: 12.7806
• Molar Refractivity: 137.3624 cm^3
• Polarizability: 54.555904 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40-44 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)11C6H4(CH2)11CH3

DETAILS

Sigma Aldrich - 637041

Packaging
1 g in glass bottle