2-[4-(3,6-dimethylheptan-3-yl)(3,5-2H2)phenoxy]ethan-1-ol

• ChemBase ID: 157155
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: c1cc(ccc1C(C)(CC)CCC(C)C)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)(3,5-^2H₂)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3,6-dimethylheptan-3-yl)(3,5-^2H₂)phenoxy]ethanol
• Synonyms: 363-NP1EO-D2; 2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy-3,5-d2]ethanol; 2-[4-(3,6-Dimethyl-3-heptyl)phenoxy-3,5-d2]ethanol; 3,6,3-Nonylphenol-monoethoxylate; 4-(1-Ethyl-1,4-dimethylpentyl)phenol-3,5-d2-monoethoxylate; 4-(3,6-Dimethyl-3-heptyl)phenol-3,5-d2 monoethoxylate solution; 2-[4-(3,6-二甲基-3-庚基)苯氧基-3,5-d2]乙醇; 3,6,3-壬基酚一氧化物; 4-(1-乙基-1,4-二甲基戊基)苯酚-3,5-d2 一氧化物; 4-(3,6-二甲基-3-庚基)苯酚-3,5-d2 一氧化物; 2-[4-(1-乙基-1,4-二甲基戊基)苯氧基-3,5-d2]乙醇 溶液

Database IDs

• CAS Number: 1173019-32-3
• EC Number: 200-662-2
• MDL Number: MFCD09842829
• PubChem SID: 162251292
• PubChem CID: 71312409

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: 31.831144 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1 °F; -17 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1090
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• 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
• RID/ADR: UN 1090 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Product Information

• Concentration: 1 μg/mL in acetone; 10 μg/mL in acetone
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C17D2H26O2

DETAILS

Sigma Aldrich - 33567

General description
Certan Vial

Sigma Aldrich - 33568

General description
Certan Vial