2-{2-[4-(3,6-dimethylheptan-3-yl)phenoxy]ethoxy}ethan-1-ol

• ChemBase ID: 157372
• Molecular Formular: C19H32O3
• Molecular Mass: 308.45558
• Monoisotopic Mass: 308.23514488
• SMILES: CCC(C)(CCC(C)C)c1ccc(cc1)OCCOCCO
• Canonical SMILES: OCCOCCOc1ccc(cc1)C(CCC(C)C)(CC)C
• InChI: InChI=1S/C19H32O3/c1-5-19(4,11-10-16(2)3)17-6-8-18(9-7-17)22-15-14-21-13-12-20/h6-9,16,20H,5,10-15H2,1-4H3
• InChIKey: MXEUZASFOXCTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(3,6-dimethylheptan-3-yl)phenoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[4-(3,6-dimethylheptan-3-yl)phenoxy]ethoxy}ethanol
• Synonyms: 363-NP2EO; 2-{2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy]ethoxy}ethanol; 2-{2-[4-(3,6-Dimethyl-3-heptyl)phenoxy]ethoxy}ethanol; 3,6,3-Nonylphenol diethoxylate; 4-(3,6-Dimethyl-3-heptyl)phenol diethoxylate solution; 2-{2-[4-(1-乙基-1,4-二甲基戊基)苯氧基]乙氧基}乙醇; 2-{2-[4-(3,6-二甲基-3-庚基)苯氧基]乙氧基}乙醇; 3,6,3-壬基酚二氧化物; 4-(3,6-二甲基-3-庚基)苯酚二氧化物 溶液

Database IDs

• CAS Number: 1119449-38-5
• EC Number: 200-662-2
• MDL Number: MFCD11975220
• PubChem SID: 162251509
• PubChem CID: 46781372

CALCULATED PROPERTIES

• Acid pKa: 15.121155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.688847
• LogD (pH = 7.4): 4.688847
• Log P: 4.688847
• Molar Refractivity: 91.4755 cm^3
• Polarizability: 36.182274 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 11-36-66-67
• Safety Statements: 9-16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Product Information

• Concentration: 10 μg/mL in acetone
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C19H32O3

DETAILS

Sigma Aldrich - 32864

General description
Certan Vial