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5284-22-0

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Basic Information
CAS No.: 5284-22-0
Name: 2-Heptylphenol
Article Data: 7
Molecular Structure:
Molecular Structure of 5284-22-0 (2-Heptylphenol)
Formula: C13H20O
Molecular Weight: 192.301
Synonyms: n-heptyl phenol;2-Hydroxy-1-heptyl-benzol;n-Heptyl-Phenol;heptylphenol;O-HEPTYLPHENOL;2-heptylphenol;2-Heptyl-phenol;
Density: 0.946g/cm3
Melting Point: 24°C (estimate)
Boiling Point: 287.8°Cat760mmHg
Flash Point: 153°C
Solubility: 11.76mg/L(25 oC)
Safety: Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 20.23000
LogP: 3.90510
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Chemistry

Product Name: o-Heptylphenol (CAS NO.5284-22-0)


Molecular Formula: C13H20O
Molecular Weight: 192.33g/mol
Mol File: 5284-22-0.mol
Boiling point: 287.8 °C at 760 mmHg
Flash Point: 153 °C
Density: 0.946 g/cm3
Surface Tension: 36 dyne/cm
Enthalpy of Vaporization: 54.82 kJ/mol
Vapour Pressure: 0.0014 mmHg at 25°C
XLogP3-AA: 1.4
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of o-Heptylphenol (CAS NO.5284-22-0):
  IUPAC Name: (2,6-dimethoxyphenyl)-piperidin-1-ylmethanone
  Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)N2CCCCC2
  InChI: InChI=1S/C14H19NO3/c1-17-11-7-6-8-12(18-2)13(11)14(16)15-9-4-3-5-10-15/h6-8H,3-5,9-10H2,1-2H3 
  InChIKey: PUCATIHEPDIDJQ-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 2750mg/kg (2750mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 53, Pg. 218, 1935.

Safety Profile

Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

Standards and Recommendations

DOT Classification:  6.1; Label: KEEP AWAY FROM FOOD

Specification

 o-Heptylphenol , its CAS NO. is 5284-22-0, the synonyms are 2-Heptylphenol ; 4-06-00-03453 (Beilstein Handbook Reference) ; BRN 2253374 ; o-n-Heptylphenol ; Phenol, 2-heptyl- (9CI) .