CAS No.627-12-3,N-PROPYLCARBAMATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	627-12-3
Name:	N-PROPYLCARBAMATE
Article Data:	25

Formula:	C₄H₉NO₂
Molecular Weight:	103.121
Synonyms:	NSC 4855;N-Propyl carbamate;Carbamic acid, propyl ester;
EINECS:	210-984-5
Density:	1.014 g/cm³
Melting Point:	61-63 °C(lit.)
Boiling Point:	195.67 °C at 760 mmHg
Flash Point:	95.619 °C
Solubility:	200.1g/L(37 oC)
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26-36
PSA:	52.32000
LogP:	1.19200

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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.

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.