1,3-dimethoxy-5-(2-methyloctan-2-yl)benzene

• ChemBase ID: 139389
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: CCCCCCC(C)(C)c1cc(cc(c1)OC)OC
• Canonical SMILES: CCCCCCC(c1cc(OC)cc(c1)OC)(C)C
• InChI: InChI=1S/C17H28O2/c1-6-7-8-9-10-17(2,3)14-11-15(18-4)13-16(12-14)19-5/h11-13H,6-10H2,1-5H3
• InChIKey: MYYOUJBZUGHFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-5-(2-methyloctan-2-yl)benzene
• IUPAC Traditional name: 1,3-dimethoxy-5-(2-methyloctan-2-yl)benzene
• Synonyms: 1-(1,1-Dimethylheptyl)-3,5-dimethoxybenzene; 1-(1,1-二甲基庚基)-3,5-二甲氧基苯

Database IDs

• CAS Number: 60526-81-0
• EC Number: 262-280-2
• MDL Number: MFCD04974108
• PubChem SID: 24881562; 162233637
• PubChem CID: 108961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4258027
• LogD (pH = 7.4): 5.4258027
• Log P: 5.4258027
• Molar Refractivity: 80.6553 cm^3
• Polarizability: 31.879686 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 122 °C/0.5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.943 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.500(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: H3C(CH2)5 C(CH3)2 C6H3(OCH3)2

DETAILS

Sigma Aldrich - 595225

Packaging
5 g in glass bottle