2-Butanol, 4-(butylnitrosoamino)-
Basic information
- CAS
40911-07-7- Standard SMILES
CCCCN(CCC(C)O)N=O- InChIKey
WOFRTBWWWXOQRM-UHFFFAOYSA-N- Molecular formula
- C8H18N2O2
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.13682782
Names & identifiers
- Preferred name
- 2-Butanol, 4-(butylnitrosoamino)-
- IUPAC
- N-butyl-N-(3-hydroxybutyl)nitrous amide
- English name
- 2-Butanol,4-(butylnitrosoamino)-
- Molecular formula
- C8H18N2O2
- Molecular weight
- 174.24
Names & synonyms
N-Butyl-N-(3-hydroxybutyl)nitrosamine40911-07-72-BUTANOL, 4-(BUTYLNITROSOAMINO)-BRN 22445804-(Butylnitrosoamino)-2-butanolN-butyl-N-(3-hydroxybutyl)nitrous amideDTXSID909612974-[butyl(nitroso)amino]-2-butanolAKOS006279328
Database identifiers
- CAS
40911-07-7- PubChem CID
- 38704
- DTXSID
DTXSID90961297- Nikkaji
- J64.666K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 120
Physicochemical properties
- Boiling point
- 305.23 °C · 305.23°C (rough estimate)
- Density
- 1.0752 · 1.0752 (rough estimate)
- refractive index
- 1.4635 · 1.4635 (estimate)
- pka
- 14.84 · 14.84±0.20(Predicted)
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Compound notes
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