2-Cyano-3-methylbutanoic acid
Basic information
- CAS
22426-27-3- Standard SMILES
CC(C)C(C#N)C(=O)O- InChIKey
HAGRVRKSGQTFKQ-UHFFFAOYSA-N- Molecular formula
- C6H9NO2
- Average molar mass
- 127.14 g/mol
- Monoisotopic mass
- 127.06332853
Names & identifiers
- Preferred name
- 2-Cyano-3-methylbutanoic acid
- IUPAC
- 2-cyano-3-methylbutanoic acid
Names & synonyms
2-cyano-3-methylbutanoic acidRefChem:470636961-608-822426-27-3Butanoic acid,2-cyano-3-methyl-2-Cyano-3-methylbutyric acidMFCD12022610cyanoisovaleric acidNSC80743starbld0019582SCHEMBL6589672-cyano-3-methyl-butanoic acid
Show more names
DTXSID30292193HAGRVRKSGQTFKQ-UHFFFAOYSA-Nbutanoic acid, 2-cyano-3-methyl-XAA42627CCG-40380NSC-80743AKOS012576354DS-000905
Database identifiers
- CAS
22426-27-3- PubChem CID
- 255338
- DTXSID
DTXSID30292193- EC Number
- 961-608-8
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 154
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Suppliers
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Related reactions
2 records
Compound notes
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