Research chemical
CAS Number: 42867-40-3
Product details
For laboratory research and professional procurement workflows.
PubChem CID
94527
Exact Mass
111.068414
InChIKey
NPBLQPWAISGYEU-UHFFFAOYSA-N
IUPAC Name
2,2-dimethylpropanoyl cyanide
SMILES String
CC(C)(C)C(=O)C#N
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
3,3-Dimethyl-2-oxobutanenitrile is identified by CAS 42867-40-3, with molecular formula C6H9NO, molecular weight 111.14, InChIKey NPBLQPWAISGYEU-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
8
H-bond acceptors
2
H-bond donors
0
Rotatable bonds
0
Ring count
0
Aromatic rings
0
Topological polar surface area
40.86 Ų
Computed LogP
1.13
Fragment-like structure rule
Yes
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
organic nitrogen ligand candidate
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
No
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
3,3-Dimethyl-2-oxobutanenitrile (CAS 42867-40-3) is maintained as a commercial cas reference with formula C6H9NO, molecular weight 111. 14 g/mol, PubChem CID 94527.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include fragment-like structure profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.