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Basic Information
CAS No.: 541-95-7
Name: hedonal
Article Data: 5
Molecular Structure:
Molecular Structure of 541-95-7 (hedonal)
Formula: C6H13NO2
Molecular Weight: 131.20
Synonyms: 2-Pentanol,carbamate;Methylpropylcarbinol-carbamat;1-Methylbutyl carbamate;methyl-N-butyl carbamate;Methylpropylcarbinol carbamate;
Density: 0.97g/cm3
Boiling Point: 221.1°Cat760mmHg
Flash Point: 94.2°C
Safety: Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. See also CARBAMATES.
PSA: 52.32000
LogP: 1.97060
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Chemistry

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

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.

Safety Profile

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

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 .