{5-[(2-ethylhexyl)oxy]-4-(hydroxymethyl)-2-methoxyphenyl}methanol

• ChemBase ID: 152836
• Molecular Formular: C17H28O4
• Molecular Mass: 296.40182
• Monoisotopic Mass: 296.19875938
• SMILES: CCCCC(CC)COc1cc(c(cc1CO)OC)CO
• Canonical SMILES: CCCCC(COc1cc(CO)c(cc1CO)OC)CC
• InChI: InChI=1S/C17H28O4/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13,18-19H,4-7,10-12H2,1-3H3
• InChIKey: PSRBIXMJUOUTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(2-ethylhexyl)oxy]-4-(hydroxymethyl)-2-methoxyphenyl}methanol
• IUPAC Traditional name: {5-[(2-ethylhexyl)oxy]-4-(hydroxymethyl)-2-methoxyphenyl}methanol
• Synonyms: 2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenedimethanol; 2-Methoxy-5-(2′-ethylhexyloxy)-1,4-bis(hydroxymethyl)benzene; 2-(2-乙基己氧基)-5-甲氧基-1,4-苯二甲醇; 2-甲氧基-5-(2′-乙基己氧基)-1,4-二(羟甲基)苯

Database IDs

• CAS Number: 245731-58-2
• MDL Number: MFCD03427231
• PubChem SID: 162246979; 24879882
• PubChem CID: 4101461

CALCULATED PROPERTIES

• Acid pKa: 14.2980175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1457815
• LogD (pH = 7.4): 3.1457815
• Log P: 3.1457815
• Molar Refractivity: 84.7644 cm^3
• Polarizability: 33.162262 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63.4-64.5 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (HOCH2)2C6H2(OCH3)OCH2CH(CH2CH3)(CH2)3CH3

DETAILS

Sigma Aldrich - 560650

Packaging
1 g in glass bottle