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136-81-2

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Basic Information
CAS No.: 136-81-2
Name: o-pentylphenol
Article Data: 12
Molecular Structure:
Molecular Structure of 136-81-2 (o-pentylphenol)
Formula: C11H16 O
Molecular Weight: 164.247
Synonyms: Phenol,o-pentyl- (6CI,7CI,8CI); 2-Pentylphenol; NSC 309965; o-Amylphenol;o-Pentylphenol
Density: 0.964g/cm3
Melting Point: 49.82°C (estimate)
Boiling Point: 252.4°Cat760mmHg
Flash Point: 126.3°C
Safety: Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 20.23000
LogP: 3.12490
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Chemistry

Product Name: o-Amylphenol (CAS NO.136-81-2)


Molecular Formula: C11H16O
Molecular Weight: 164.24414g/mol
Mol File: 136-81-2.mol
EINECS: 205-261-6
Boiling point: 252.4 °C at 760 mmHg
Flash Point: 126.3 °C
Density: 0.964 g/cm3
Surface Tension: 36.4 dyne/cm
Enthalpy of Vaporization: 50.95 kJ/mol
Vapour Pressure: 0.0122 mmHg at 25°C
XLogP3-AA: 4
H-Bond Donor: 1
H-Bond Acceptor:
Structure Descriptors of o-Amylphenol (CAS NO.136-81-2):
  IUPAC Name: 2-pentylphenol
  Canonical SMILES: CCCCCC1=CC=CC=C1O
  InChI: InChI=1S/C11H16O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h5-6,8-9,12H,2-4,7H2,1H3 
  InChIKey: MEEKGULDSDXFCN-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 700mg/kg (700mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 53, Pg. 218, 1935.

Consensus Reports

Reported in EPA TSCA Inventory.

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-Amylphenol , its CAS NO. is 136-81-2, the synonyms are 2-Pentylphenol ; 4-06-00-03368 (Beilstein Handbook Reference) ; AI3-00455 ; BRN 2437418 ; EINECS 205-261-6 ; NSC 309965 ; o-Pentylphenol ; Phenol, 2-pentyl- ; Phenol, o-pentyl- .