1,4-bis(3,7-dimethyloctyl)benzene

• ChemBase ID: 141917
• Molecular Formular: C26H46
• Molecular Mass: 358.64344
• Monoisotopic Mass: 358.35995147
• SMILES: CC(C)CCCC(C)CCc1ccc(cc1)CCC(C)CCCC(C)C
• Canonical SMILES: CC(CCCC(C)C)CCc1ccc(cc1)CCC(CCCC(C)C)C
• InChI: InChI=1S/C26H46/c1-21(2)9-7-11-23(5)13-15-25-17-19-26(20-18-25)16-14-24(6)12-8-10-22(3)4/h17-24H,7-16H2,1-6H3
• InChIKey: XTDSXTPHPOPBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(3,7-dimethyloctyl)benzene
• IUPAC Traditional name: 1,4-bis(3,7-dimethyloctyl)benzene
• Synonyms: 1,4-Bis(3,7-dimethyloctyl)benzene; 1,4-二(3,7-二甲基辛基)苯

Database IDs

• CAS Number: 211809-80-2
• MDL Number: MFCD08276755
• PubChem SID: 162236150; 24882805
• PubChem CID: 16217727

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.372127
• LogD (pH = 7.4): 10.372127
• Log P: 10.372127
• Molar Refractivity: 118.7488 cm^3
• Polarizability: 47.16791 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 195 °C/0.1 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.843 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C26H46

DETAILS

Sigma Aldrich - 636770

Packaging
1 g in glass bottle