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Propyl carbamate

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Name

Propyl carbamate

EINECS 210-984-5
CAS No. 627-12-3 Density 1.014 g/cm3
PSA 52.32000 LogP 1.19200
Solubility 200.1g/L(37 oC) Melting Point 61-63 °C(lit.)
Formula C4H9NO2 Boiling Point 195.67 °C at 760 mmHg
Molecular Weight 103.121 Flash Point 95.619 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 627-12-3 (N-PROPYLCARBAMATE) Hazard Symbols HarmfulXn
Synonyms

NSC 4855;N-Propyl carbamate;Carbamic acid, propyl ester;

Article Data 25

Propyl carbamate Consensus Reports

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 12 ,1976,p. 201.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.

Propyl carbamate Specification

Propyl carbamate is an organic compound with the formula C4H9NO2, and its systematic name is the same with the product name. With the CAS registry number 627-12-3, it is also named as Carbamic acid, propyl ester. It belongs to the product categories of Aliphatics; Amines; Metabolites & Impurities. Its EINECS number is 210-984-5. In addition, the molecular weight is 103.12. This chemical is used as intermediate in organic synthesis.

Physical properties of Propyl carbamate are: (1)ACD/LogP: 0.315; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 35.35; (8)ACD/KOC (pH 7.4): 35.35; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 25.89 cm3; (15)Molar Volume: 101.722 cm3; (16)Polarizability: 10.264×10-24cm3; (17)Surface Tension: 33.68 dyne/cm; (18)Density: 1.014 g/cm3; (19)Flash Point: 95.619 °C; (20)Enthalpy of Vaporization: 43.187 kJ/mol; (21)Boiling Point: 195.67 °C at 760 mmHg; (22)Vapour Pressure: 0.41 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-methyl-[1,3]oxazine-2,4-dione and propan-1-ol by heating. This reaction will need reagent NEt3 with the reaction time of 24 hours. The yield is about 60%.

Propyl carbamate can be prepared by 6-methyl-[1,3]oxazine-2,4-dione and propan-1-ol by heating

When you are using this chemical, please be cautious about it as the following:
This chemcial is irritating to eyes, respiratory system and skin. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC)N
(2)Std. InChI: InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)
(3)Std. InChIKey: YNTOKMNHRPSGFU-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 1300mg/kg (1300mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Australian Journal of Experimental Biology and Medical Science. Vol. 45, Pg. 507, 1967.
rat LD50 oral 1877mg/kg (1877mg/kg)   Cancer Letters Vol. 57, Pg. 37, 1991.

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