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

• ChemBase ID: 157371
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: CCC(C)(CCC(C)C)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)C(CCC(C)C)(CC)C
• InChI: InChI=1S/C17H28O2/c1-5-17(4,11-10-14(2)3)15-6-8-16(9-7-15)19-13-12-18/h6-9,14,18H,5,10-13H2,1-4H3
• InChIKey: QRFCMJANHDRHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,6-dimethylheptan-3-yl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3,6-dimethylheptan-3-yl)phenoxy]ethanol
• Synonyms: 363-NP1EO; 2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy]ethanol; 2-[4-(3,6-Dimethyl-3-heptyl)phenoxy]ethanol; 3,6,3-Nonylphenol-monoethoxylate; 4-(3,6-Dimethyl-3-heptyl)phenol monoethoxylate solution; 2-[4-(1-乙基-1,4-二甲基戊基)苯氧基]乙醇; 2-[4-(3,6-二甲基-3-庚基)苯氧基]乙醇; 3,6,3-壬基酚一氧化物; 4-(3,6-二甲基-3-庚基)苯酚一氧化物 溶液

Database IDs

• CAS Number: 1119449-37-4
• MDL Number: MFCD11869787
• PubChem SID: 162251508
• PubChem CID: 46781369

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7358227
• LogD (pH = 7.4): 4.7358227
• Log P: 4.7358227
• Molar Refractivity: 80.432 cm^3
• Polarizability: 31.820662 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 8
• 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: 11-36-52/53-66-67
• Safety Statements: 16-26-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336-H412
• GHS Precautionary statements: P210-P261-P273-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): C17H28O2

DETAILS

Sigma Aldrich - 32863

General description
Certan Vial