Research chemical
Octyl nitrate
CAS Number: 629-39-0
Product details
Identity & specification
- Molecular formula
- C8H17NO3
- Molecular weight
- 175.23 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
61178
Exact Mass
175.120843
InChIKey
TXQBMQNFXYOIPT-UHFFFAOYSA-N
SMILES String
CCCCCCCCO[N+](=O)[O-]
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
12
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
8
Ring count
0
Aromatic rings
0
Topological polar surface area
52.37 Ų
Computed LogP
2.56
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
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.
Catalog Facts
Structural features
Octyl nitrate (CAS 629-39-0) is maintained as a commercial cas reference with formula C8H17NO3, molecular weight 175. 23 g/mol, PubChem CID 61178.
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, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Applications & Classification
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for Octyl nitrate (CAS 629-39-0)?
Octyl nitrate is identified by CAS 629-39-0, with molecular formula C8H17NO3, molecular weight 175.23, InChIKey TXQBMQNFXYOIPT-UHFFFAOYSA-N.
Can I request a COA for CAS 629-39-0?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Octyl nitrate?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 629-39-0 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.