Research chemical
CAS Number: 5331-64-6
Product details
For laboratory research and professional procurement workflows.
PubChem CID
21408
Exact Mass
176.08372
InChIKey
NKXMBTKMOVMBPH-UHFFFAOYSA-N
SMILES String
CCC(CC(C1=CC=CC=C1)=O)=O
No physical property values available.
XLogP
2
1-Phenylpentane-1,3-dione is identified by CAS 5331-64-6, with molecular formula C11H12O2, molecular weight 176.21, InChIKey NKXMBTKMOVMBPH-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
13
H-bond acceptors
2
H-bond donors
0
Rotatable bonds
4
Ring count
1
Aromatic rings
1
Topological polar surface area
34.14 Ų
Computed LogP
2.24
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
other structure rule
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
Research Catalog Compound - Request Quote and Documentation (CAS 5331-64-6) is listed for specialty intermediate sourcing for research synthesis workflows.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Typical research procurement context: building-block procurement where identity and documentation are checked before use, with buyer review before selection.
Documentation needs
Preliminary handling notes only; confirm supplier SDS before handling. Review storage, transport, and documentation requirements internally before order acceptance.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestCertificate of Analysis (COA): By request
Supplier Safety Data Sheet (SDS): By request
Purity and pack size confirmation: By request
Availability and lead time review: Confirmed by RFQ
Shipment documentation review: By request
For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference
Non-public references are shown as text only and do not imply equivalence, availability, or shared use.