-
Name
Propyl cyanoacetate
- EINECS 238-424-5
- CAS No. 14447-15-5
- Article Data4
- CAS DataBase
- Density 1.022 g/cm3
- Solubility Insoluble in water
- Melting Point
- Formula C6H9NO2
- Boiling Point 205.955 °C at 760 mmHg
- Molecular Weight 127.143
- Flash Point 85.376 °C
- Transport Information
- Appearance
- Safety 26-36/37/39
- Risk Codes 36/37/38
-
Molecular Structure
- Hazard Symbols
- Synonyms Aceticacid, cyano-, propyl ester (8CI,9CI);Cyanoacetic acid propyl ester;Propylcyanoacetate;n-Propyl cyanoacetate;
- PSA 50.09000
- LogP 0.85328
Propyl cyanoacetate Specification
The cas register number of Propyl cyanoacetate is 14447-15-5. It also can be called as Acetic acid, cyano-, propyl ester and the Systematic name about this chemical is propyl 2-cyanoacetate.
Physical properties about Propyl cyanoacetate are: (1)ACD/LogP: 0.59 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -1.55 ; (4)ACD/LogD (pH 7.4): -1.9 ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.09Å2; (13)Index of Refraction: 1.42; (14)Molar Refractivity: 31.53 cm3; (15)Molar Volume: 124.4 cm3; (16)Surface Tension: 35.5 dyne/cm; (17)Density: 1.021 g/cm3; (18)Flash Point: 85.4 °C; (19)Enthalpy of Vaporization: 44.22 kJ/mol; (20)Boiling Point: 206 °C at 760 mmHg; (21)Vapour Pressure: 0.243 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. People must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1.SMILES: N#CCC(=O)OCCC
2.InChI: InChI=1/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3
3.InChIKey: NLFIMXLLXGTDME-UHFFFAOYAE
4.Std. InChI: InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3.
Related Products
- Propyl (<sup>2</sup>H)formate
- Propyl 1,4-benzodioxan-2-carboxylate
- Propyl 2-methyl-3-furyl disulfide
- Propyl 2-methylbutyrate
- Propyl 4-pyridyl ketone
- Propyl 6-aminopyridazine-3-carboxylate
- Propyl acetate
- Propyl beta-D-glucopyranoside
- Propyl bromoacetate
- Propyl butyrate
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