Product Name

  • Name

    hedonal

  • EINECS
  • CAS No. 541-95-7
  • Article Data5
  • CAS DataBase
  • Density 0.97g/cm3
  • Solubility
  • Melting Point
  • Formula C6H13NO2
  • Boiling Point 221.1°Cat760mmHg
  • Molecular Weight 131.20
  • Flash Point 94.2°C
  • Transport Information
  • Appearance
  • Safety Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. See also CARBAMATES.
  • Risk Codes
  • Molecular Structure Molecular Structure of 541-95-7 (hedonal)
  • Hazard Symbols
  • Synonyms 2-Pentanol,carbamate;Methylpropylcarbinol-carbamat;1-Methylbutyl carbamate;methyl-N-butyl carbamate;Methylpropylcarbinol carbamate;
  • PSA 52.32000
  • LogP 1.97060

Methylpropylcarbinol carbamate Chemical Properties

Molecule structure of Methylpropylcarbinol carbamate (CAS NO.541-95-7) :

IUPAC Name: pentan-2-yl carbamate 
Molecular Weight: 131.17292 g/mol
Molecular Formula: C6H13NO2 
Density: 0.97 g/cm3 
Boiling Point: 221.1 °C at 760 mmHg 
Flash Point: 94.2 °C
Index of Refraction: 1.432
Molar Refractivity: 35.11 cm3
Molar Volume: 135.1 cm3
Polarizability: 13.92*10-24 cm3
Surface Tension: 32.2 dyne/cm 
Enthalpy of Vaporization: 45.76 kJ/mol
Vapour Pressure: 0.109 mmHg at 25 °C 
log P (octanol-water): 1.380 
Water Solubility: 7800 mg/L 
Atmospheric OH Rate Constant: 1.71E-11 cm3/molecule-sec
XLogP3-AA: 1.2
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Tautomer Count: 2
Exact Mass: 131.094629
MonoIsotopic Mass: 131.094629
Topological Polar Surface Area: 52.3
Heavy Atom Count: 9
Complexity: 93.1
Canonical SMILES: CCCC(C)OC(=O)N
InChI: InChI=1S/C6H13NO2/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
InChIKey of Methylpropylcarbinol carbamate (CAS NO.541-95-7) : HZMVPSHLMIQQNX-UHFFFAOYSA-N

Methylpropylcarbinol carbamate Toxicity Data With Reference

1.    

orl-rat LD50:421 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 1 (1959),150.
2.    

orl-mus LDLo:1 g/kg

     LDTU**    Narkoseversuche mit Hoheren Alkoholen und Stickstoffderivaten, Fritz Leube Dissertation .(Pharmakologischen Institut der Universitat Tubingen,Germany.: 1931)
3.    

ipr-mus LD50:343 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 1 (1959),150.

Methylpropylcarbinol carbamate Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. See also CARBAMATES.

Methylpropylcarbinol carbamate Specification

 Methylpropylcarbinol carbamate (CAS NO.541-95-7) is also called 1-Methylbutyl carbamate ; 2-Pentanol, carbamate ; 3-03-00-00057 (Beilstein Handbook Reference) ; AI3-51975 ; BRN 1751719 ; Carbamic acid, 1-methylbutyl ester ; Hedonal
Hedonal (drug) ; Hedonal (pharmaceutical) ; NSC 27158 .

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