Basic information
- CAS
693-39-0- Standard SMILES
CCCCCCC[N+](=O)[O-]- InChIKey
UZONFOPDCXAZND-UHFFFAOYSA-N- Molecular formula
- C7H15NO2
- Average molar mass
- 145.2 g/mol
- Monoisotopic mass
- 145.11027872
Names & identifiers
- Preferred name
- 1-Nitroheptane
- IUPAC
- 1-nitroheptane
- English name
- 1-NITROHEPTANE
- Molecular formula
- C7H16NO2
- Molecular weight
- 145.2
Names & synonyms
1-NitroheptaneHeptane, 1-nitro-693-39-0nitroheptane1-nitro-heptane7QW64S4LUECCRIS 7160CHEBI:89173DTXSID60219353RefChem:76591DTXCID80141844UZONFOPDCXAZND-UHFFFAOYSA-N
Show more names
nitroheptanUNII-7QW64S4LUESCHEMBL264832SCHEMBL1228122SCHEMBL8371926MFCD00096255AKOS006272142SY266539
Database identifiers
- CAS
693-39-0- PubChem CID
- 69659
- DTXSID
DTXSID60219353- ChEBI
CHEBI:89173- UNII
- 7QW64S4LUE
- Nikkaji
- J95.678C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 88
Physicochemical properties
- Boiling point
- 214.33 °C · 214.33°C (estimate)
- Density
- 0.9476 · 0.9476
- refractive index
- 1.4262 · 1.4262 (estimate)
- pka
- 8.72 · 8.72±0.29(Predicted)
- FDA UNII
- 7 QW64S4LUE · 7QW64S4LUE
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
江苏贵仁医药有限公司+86-13815020719 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
Additional notes
DefinitionChEBI: 1-nitroheptane is a primary nitroalkane that is heptane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a heptane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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