2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenoxy]ethan-1-ol

• ChemBase ID: 156380
• Molecular Formular: C17H28O2
• Molecular Mass: 270.35894903
• Monoisotopic Mass: 270.22905916
• SMILES: CCC(C)(CCC(C)C)[13c]1[13cH][13cH][13c]([13cH][13cH]1)OCCO
• Canonical SMILES: OCCO[13c]1[13cH][13cH][13c]([13cH][13cH]1)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/i6+1,7+1,8+1,9+1,15+1,16+1
• InChIKey: QRFCMJANHDRHEH-CJFYFUKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-^1^3C₆)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-^1^3C₆)phenoxy]ethanol
• Synonyms: 363-NP1EO-13C6; 4-(1-Ethyl-1,4-dimethylpentyl)phenol--monoethoxylate-13C6; 4-(3,6-Dimethyl-3-heptyl)phenol monoethoxylate-ring-13C6; 2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy]ethanol-13C6; 2-[4-(3,6-Dimethyl-3-heptyl)phenoxy]ethanol-13C6; 3,6,3-Nonylphenol-monoethoxylate-13C6; 4-(3,6-Dimethyl-3-heptyl)phenol monoethoxylate-ring-13C6 solution; 2-[4-(3,6-二甲基-3-庚基)苯氧基]乙醇-13C6; 3,6,3-壬基酚一氧化物-13C6; 2-[4-(1-乙基-1,4-二甲基戊基)苯氧基]乙醇-13C6 溶液

Database IDs

• CAS Number: 1173019-61-8
• EC Number: 200-662-2
• MDL Number: MFCD09842831
• PubChem SID: 162250518
• PubChem CID: 46781370

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

• Mass Shift: M+6

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

DETAILS

Sigma Aldrich - 33573

General description
Certan Vial

Sigma Aldrich - 33572

General description
Certan Vial