Basic information
- CAS
3088-44-6- Standard SMILES
C=CCOCCC#N- InChIKey
IXXSWIVBWMKRHZ-UHFFFAOYSA-N- Molecular formula
- C6H9NO
- Average molar mass
- 111.14 g/mol
- Monoisotopic mass
- 111.06841391
Names & identifiers
- Preferred name
- 3-(Allyloxy)propionitrile
- IUPAC
- 3-prop-2-enoxypropanenitrile
- English name
- 3-Allyloxypropionitrile
- Molecular formula
- C6H9NO
- Molecular weight
- 111.14
Names & synonyms
3-Allyloxypropionitrile2-Cyanoethyl allyl etherPropionitrile, 3-allyloxy-Allyl 2-cyanoethyl etherPropanenitrile, 3-(2-propenyloxy)-3-(Allyloxy)propionitrileAllyl beta-cyanoethyl ether3-AllyloxypropannitrilPropionitrile, beta-allyloxy-Propionitrile, 3-(allyloxy)-3-Allyloxypropannitril [Czech]Propanenitrile, 3-(2-propen-1-yloxy)-
Show more names
3-allyloxy-propionitrilB-ALLYLOXYPROPIONITRILEBETA-ALLYLOXYPROPIONITRILE3-(Allyloxy)propiononitrile3-prop-2-enoxypropanenitrile
NSC 2291UV31GJR23OAllyl .beta.-cyanoethyl etherBRN 1744073AI3-13078NSC-2291UNII-UV31GJR23ODTXSID30184887
Database identifiers
- CAS
3088-44-6- PubChem CID
- 76527
- DTXSID
DTXSID30184887- UNII
- UV31GJR23O
- Nikkaji
- J35.373F
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 100
Physicochemical properties
- Boiling point
- 208.27 °C · 208.27°C (rough estimate)
- Density
- 1.0656 · 1.0656 (rough estimate)
- refractive index
- 1.442 · 1.4420 (estimate)
- FDA UNII
- 31 GJR23O · UV31GJR23O
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Toxicity
- 500 mg/kg · mouse,LDLo,intraperitoneal,500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 380, 1952.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mouse,LDLo,intraperitoneal,500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 380, 1952.
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
Chemistry & industry
Suppliers2 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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