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| CAS No.: | 4635-87-4 |
|---|---|
| Name: | 3-Pentenenitrile |
| Article Data: | 39 |
| Molecular Structure: | |
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|
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| Formula: | C5H7N |
| Molecular Weight: | 81.1173 |
| Synonyms: | 1-Cyano-2-butene;3-Pentenonitrile;Crotyl cyanide; |
| EINECS: | 225-060-7 |
| Density: | 0.827 g/cm3 |
| Boiling Point: | 115.5 °C at 760 mmHg |
| Flash Point: | 40 °C |
| Solubility: | <0.1 g/100 mL at 19 C |
| Appearance: | clear colorless to amber liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 10-23/24/25-36/37/38 |
| Safety: | 45-41-36/37/39-14 |
| Transport Information: | UN 3275 |
| PSA: | 23.79000 |
| LogP: | 1.47618 |
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Specification
The 3-Pentenenitrile, with the CAS registry number 4635-87-4, is also known as 1-Cyano-2-butene. It belongs to the product categories of C1 to C5; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 225-060-7. This chemical's molecular formula is C5H7N and molecular weight is 81.12. Its IUPAC name is called (E)-pent-3-enenitrile. What's more, the product should be sealed and stored in dry and well-ventilated place.
Physical properties of 3-Pentenenitrile: (1)ACD/LogP: 0.92; (2)ACD/LogD (pH 5.5): 0.92; (3)ACD/LogD (pH 7.4): 0.92; (4)ACD/BCF (pH 5.5): 2.96; (5)ACD/BCF (pH 7.4): 2.96; (6)ACD/KOC (pH 5.5): 75.62; (7)ACD/KOC (pH 7.4): 75.62; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.427; (11)Molar Refractivity: 25.18 cm3; (12)Molar Volume: 98 cm3; (13)Surface Tension: 28.4 dyne/cm; (14)Density: 0.827 g/cm3; (15)Flash Point: 40 °C; (16)Enthalpy of Vaporization: 37.09 kJ/mol; (17)Boiling Point: 115.5 °C at 760 mmHg; (18)Vapour Pressure: 19 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It is toxic by inhalation, in contact with skin and if swallowed. In addition, this chemical is irritating to eyes, respiratory system and skin. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC=CCC#N
(2)Isomeric SMILES: C/C=C/CC#N
(3)InChI: InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+
(4)InChIKey: UVKXJAUUKPDDNW-NSCUHMNNSA-N