4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 156923
• Molecular Formular: C15H24O
• Molecular Mass: 226.30638903
• Monoisotopic Mass: 226.20284442
• SMILES: CCC(C)(CCC(C)C)[13c]1[13cH][13cH][13c]([13cH][13cH]1)O
• Canonical SMILES: CCC([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)(CCC(C)C)C
• InChI: InChI=1S/C15H24O/c1-5-15(4,11-10-12(2)3)13-6-8-14(16)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3/i6+1,7+1,8+1,9+1,13+1,14+1
• InChIKey: BGLUSMSXKMBLFS-FQPQTBQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: 363-NP-13C6; 4-(3,6-Dimethyl-3-heptyl)phenol-ring-13C6; 3,6,3-Nonylphenol-13C6; 4-(1-Ethyl-1,4-dimethylpentyl)phenol-13C6 (ring-13C6); 4-(3,6-Dimethyl-3-heptyl)phenol-ring-13C6 solution; 3,6,3-壬基酚-13C6; 4-(1-乙基-1,4-二甲基戊基)苯酚-13C6 (环-13C6) 溶液

Database IDs

• CAS Number: 1173020-38-6
• EC Number: 200-662-2
• MDL Number: MFCD09842832
• PubChem SID: 162251060
• PubChem CID: 46781371

CALCULATED PROPERTIES

• Acid pKa: 10.220889
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.280022
• LogD (pH = 7.4): 5.279379
• Log P: 5.2800307
• Molar Refractivity: 69.6574 cm^3
• Polarizability: 27.47258 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• 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; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336; H225-H319-H336-H361
• GHS Precautionary statements: P210-P261-P281-P305 + P351 + P338; 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; 100 μg/mL in acetone
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): 13C6C9H24O

DETAILS

Sigma Aldrich - 33575

General description
Certan Vial

Sigma Aldrich - 33574

General description
Certan Vial

Sigma Aldrich - 32471

General description
Certan Vial