Basic information
- CAS
4111-08-4- Standard SMILES
CCC(C)(O)C#N- InChIKey
VMEHOTODTPXCKT-UHFFFAOYSA-N- Molecular formula
- C5H9NO
- Average molar mass
- 99.13 g/mol
- Monoisotopic mass
- 99.06841391
Overview
2-hydroxy-2-methylbutanenitrile is a cyanohydrin in which the substituents on the alpha carbon are ethyl and methyl.
Names & identifiers
- Preferred name
- 2-Hydroxy-2-methylbutyronitrile
- IUPAC
- 2-hydroxy-2-methylbutanenitrile
- English name
- 2-hydroxy-2-methylbutanenitrile
- Molecular formula
- C5H9NO
- Molecular weight
- 99.13
Names & synonyms
2-Hydroxy-2-methylbutanenitrile4111-08-4Butanone cyanohydrin2-Hydroxy-2-methylbutyronitrileButanenitrile, 2-hydroxy-2-methyl-Ethyl methyl ketone cyanohydrinMethyl ethyl ketone cyanohydrinMethyl ethyl cyanohydrinOVG8R57BQBButyronitrile, 2-hydroxy-2-methyl-NSC-44232CHEBI:60954
Show more names
NSC 44232
DTXSID50884034RefChem:473085DTXCID601023506223-892-5MFCD000429782-METHYL-2-HYDROXYBUTYRONITRILE2-Butanone, cyanohydrin2-Hydroxy-2-methyl-butanenitrile
Database identifiers
- CAS
4111-08-4- PubChem CID
- 97823
- DTXSID
DTXSID50884034- ChEMBL
CHEMBL2271409- ChEBI
CHEBI:60954- UNII
- OVG8R57BQB
- EC Number
- 223-892-5
- Nikkaji
- J27.734G
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 102
Physicochemical properties
- Boiling point
- 90 °C/10mmHg · 90°C/10mmHg
- Density
- 0.9303 g/cm3 · 0.9303 g/cm3(Temp: 19 °C)
- storage temp.
- Refrigerator
- solubility
- soluble in Chloroform, Methanol
- form
- Oil
- pka
- 11.45 · 11.45±0.29(Predicted)
- color
- Colourless
- FDA UNII
- 8 R57BQB · OVG8R57BQB
- EPA Substance Registry System
- 2 · Butanenitrile, 2-hydroxy-2-methyl- (4111-08-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- TSCA
- TSCA listed
- REACH Registrations
- Active
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 (64.9%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 111 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2-hydroxy-2-methylbutyronitrile (EC: 223-892-5)
Hazard Classes and CategoriesAcute Tox. 2 (64.9%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanenitrile, 2-hydroxy-2-methyl-: INACTIVE
Suppliers20 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
湖北长耀生物科技有限公司17683887209 17683887209 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
郑州药领医药科技有限公司13526569071 · [email protected]
武汉贝乐叶生物医药科技有限公司18086118076; 18086118070 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
武汉贝乐叶生物医药科技有限公司18086118078 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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