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69745-66-0

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Basic Information
CAS No.: 69745-66-0
Name: 4-[1-sec-Butyl-2-(dimethylamino)ethyl]phenol
Molecular Structure:
Molecular Structure of 69745-66-0 (4-[1-sec-Butyl-2-(dimethylamino)ethyl]phenol)
Formula: C14H23 N O
Molecular Weight: 221.38
Synonyms: 4-(1-sec-Butyl-2-(dimethylamino)ethyl)phenol;Phenol,4-(1-(sec-butyl)-2-(dimethylamino)ethyl);4-butan-2-yl-2-(2-dimethylaminoethyl)phenol;
Density: 0.972g/cm3
Boiling Point: 315.1°C at 760 mmHg
Flash Point: 126.5°C
Safety: Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 23.47000
LogP: 3.00980
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Chemistry

Product Name: 4-(1-sec-Butyl-2-(dimethylamino)ethyl)phenol (CAS NO.69745-66-0)


Molecular Formula: C14H23NO
Molecular Weight: 221.38g/mol
Mol File: 69745-66-0.mol
Boiling point: 315.1 °C at 760 mmHg
Flash Point: 126.5 °C
Density: 0.972 g/cm3
Surface Tension: 36.4 dyne/cm
Enthalpy of Vaporization: 57.85 kJ/mol
Vapour Pressure: 0.000242 mmHg at 25°C
XLogP3-AA: 3.5
H-Bond Donor: 1
H-Bond Acceptor: 2
Structure Descriptors of 4-(1-sec-Butyl-2-(dimethylamino)ethyl)phenol (CAS NO.69745-66-0):
  IUPAC Name: 4-Butan-2-yl-2-(2-dimethylaminoethyl)phenol
  Canonical SMILES: CCC(C)C1=CC(=C(C=C1)O)CCN(C)C
  InChI: InChI=1S/C14H23NO/c1-5-11(2)12-6-7-14(16)13(10-12)8-9-15(3)4/h6-7,10-11,16H,5,8-9H2,1-4H3 
  InChIKey: MTJOZEKFPWZGCS-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 85mg/kg (85mg/kg)   Chimica Therapeutica. Vol. 6, Pg. 453, 1971.
mouse LD50 oral 437mg/kg (437mg/kg)   Chimica Therapeutica. Vol. 6, Pg. 453, 1971.

Safety Profile

Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.

Specification

 4-(1-sec-Butyl-2-(dimethylamino)ethyl)phenol , its CAS NO. is 69745-66-0, the synonym is Phenol, 4-(1-(sec-butyl)-2-(dimethylamino)ethyl)- .