3-hydroxypent-4-enenitrile
- Iupac Name：3-hydroxypent-4-enenitrile
- CAS No.: 6071-81-4
- Molecular Weight：97.11520
- Modify Date.: 2022-11-29 08:11
1. Names and Identifiers
- 1.1 Name
- 3-hydroxypent-4-enenitrile
- 1.2 Synonyms
(2S)-1-cyano-2-hydroxy-3-butene (3S)-3-Hydroxy-4-pentenenitrile (R)-3-hydroxy-4-pentenenitrile (S)-1-Cyano-2-hydroxy-3-butene (S)-3-hydroxy-4-pentenenitrile 1-cyano-2-hydroxy-3-butene 3-Hydroxy-4-pentenenitrile 3-hydroxypent-4-enenitrile 4-Pentenenitrile, 3-hydroxy- 4-Pentenenitrile, 3-hydroxy-, (3S)- 4-Pentenenitrile, 3-hydroxy-, (S)- Crambene Cyanohydroxy butene NSC 321802 Nsc321802
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- 1.3 CAS No.
- 6071-81-4
- 1.4 CID
- 91586
- 1.5 Molecular Formula
- C5H7NO (isomer)
- 1.6 Inchi
- InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2
- 1.7 InChIkey
- PBCLOVRWBLGJQA-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C=CC(CC#N)O
- 1.9 Isomers Smiles
- C=CC(CC#N)O
2. Properties
- 2.1 Density
- 0.997
- 2.1 Boiling point
- 246.989°C at 760 mmHg
- 2.1 Refractive index
- 1.453
- 2.1 Flash Point
- 103.176°C
- 2.1 Precise Quality
- 97.05280
- 2.1 PSA
- 44.02000
- 2.1 logP
- 0.44698
3. Safety and Handling
- 3.1 Safety Statements
- Poison by subcutaneous route. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx.
- 3.1 Safety
-
Poison by subcutaneous route. An experimental teratogen. When S-1-Cyano-2-hydroxy-3-butene (CAS NO.6071-81-4) is heated to decomposition, it emits toxic fumes of NOx.
- 3.2 Toxicity
-
| Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
| mouse |
LD50 |
unreported |
170mg/kg (170mg/kg) |
|
Journal of Agricultural and Food Chemistry. Vol. 17, Pg. 483, 1969. |
| rat |
LD50 |
subcutaneous |
200mg/kg (200mg/kg) |
BEHAVIORAL: COMA |
Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980. |
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4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Synthesis Route
6071-81-4Total: 1 Synthesis Route
7. Computational chemical data
- Molecular Weight: 97.11520g/mol
- Molecular Formula: C5H7NO
- Compound Is Canonicalized: True
- XLogP3-AA: -0.1
- Exact Mass: 97.052763847
- Monoisotopic Mass: 97.052763847
- Complexity: 99.9
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 44
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBShgAIAAAAAAgCQBCBCAAAAAAAgAAAIAAAAAAgAlAAAAQAAQAAAgAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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