3-Butenenitrile, 2-(acetyloxy)-
Basic information
- CAS
15667-63-7- Standard SMILES
C=CC(C#N)OC(C)=O- InChIKey
MEHLEOUIWVWVBF-UHFFFAOYSA-N- Molecular formula
- C6H7NO2
- Average molar mass
- 125.13 g/mol
- Monoisotopic mass
- 125.04767846
Names & identifiers
- Preferred name
- 3-Butenenitrile, 2-(acetyloxy)-
- IUPAC
- 1-cyanoprop-2-enyl acetate
- English name
- Acetic acid 1-cyano-2-propenyl ester
- Molecular formula
- C6H7NO2
- Molecular weight
- 125.13
Names & synonyms
1-Cyanoallyl acetate3-Butenenitrile, 2-(acetyloxy)-EINECS 239-743-2EC 239-743-2DTXSID801015438NSC 46585RefChem:499469DTXCID301473722239-743-215667-63-71-Cyano-2-propenyl acetate1-cyanoprop-2-enyl acetate
Show more names
Acrolein cyanohydrin acetateAcetic acid 1-cyanoallyl ester1-Cyano-2-propenyl Acetate >3-Butenenitrile, 2-(acetyloxy)-
Acetic Acid 1-Cyano-2-propenyl EsterMFCD00010336DL-2-Acetoxy-3-butenenitrileMEHLEOUIWVWVBF-UHFFFAOYSA-NSC-465852-Acetoxy-3-butenenitrileBS-43899D88390
Database identifiers
- CAS
15667-63-7- PubChem CID
- 85891
- DTXSID
DTXSID801015438- ChEMBL
CHEMBL2271401- UNII
- 6EJW8B6WEY
- EC Number
- 239-743-2
- Nikkaji
- J248.727F
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Boiling point
- 74 °C · 74 °C / 16mmHg
- Density
- 1.03 · 1.03
- vapor pressure
- 34 Pa · 34Pa at 25℃
- refractive index
- 1.423 · 1.4230-1.4250
- Flash point
- 72 °C · 72 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow
- Water Solubility
- 15.8 g/L · 15.8g/L at 20℃
- LogP
- 0.12 at · 0.12 at 20℃
- EPA Substance Registry System
- 3 · 3-Butenenitrile, 2-(acetyloxy)- (15667-63-7)
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 227 · H227-H301+H311+H331-H315-H319
- Precautionary statements
- 210 · P210-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P370+P378-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300+H310 (73.1%): Fatal if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 145 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
3-Butenenitrile, 2-(acetyloxy)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Butenenitrile, 2-(acetyloxy)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 17-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10310
Hazard Classes and CategoriesAcute Tox. 2 (73.1%)
Safety data
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 2926.90.5050
- risk_code
- 23/24
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- T
- safety_code
- 36/37/39-45
Chemistry & industry
Uses & manufacturing
U.S. Production2022: 2 lb
General Manufacturing Information3-Butenenitrile, 2-(acetyloxy)-: ACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
4 records
Compound notes
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