Basic information
- CAS
62018-90-0- Standard SMILES
O=NN(CCCO)CCCCO- InChIKey
QCYLJPGUDLXUOE-UHFFFAOYSA-N- Molecular formula
- C7H16N2O3
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.11609238
Names & identifiers
- Preferred name
- 1-Butanol, 4-(N-(3-hydroxypropyl)-N-nitrosoamino)-
- IUPAC
- N-(4-hydroxybutyl)-N-(3-hydroxypropyl)nitrous amide
- English name
- N-METHYL-N-(3-CARBOXYPROPYL)NITROSAMINE
- Molecular formula
- C7H16N2O3
- Molecular weight
- 176.21
Names & synonyms
1-BUTANOL, 4-(N-(3-HYDROXYPROPYL)-N-NITROSOAMINO)-9VQ2BLX3VN62018-90-04-Hydroxybutyl-(3-hydroxypropyl)-N-nitrosamine4-(N-(3-Hydroxypropyl)-N-nitrosoamino)-1-butanolN-(3-Hydroxypropyl)-N-(4-hydroxybutyl)nitrosamine4-((3-Hydroxypropyl)nitrosoamino)-1-butanolBRN 2082848N-(4-hydroxybutyl)-N-(3-hydroxypropyl)nitrous amideUNII-9VQ2BLX3VNDTXSID002110731-BUTANOL, 4-((3-HYDROXYPROPYL)NITROSOAMINO)-
Show more names
1-Butanol, 4-[(3-hydroxypropyl)nitrosoamino]-
HYDROXYPROPYL)-N-(4-HYDROXYBUTYL)NITROSAMINE, N-(3-
Database identifiers
- CAS
62018-90-0- PubChem CID
- 43871
- DTXSID
DTXSID00211073- UNII
- 9VQ2BLX3VN
- Nikkaji
- J64.677F
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 111
Physicochemical properties
- Boiling point
- 307.83 °C · 307.83°C (rough estimate)
- Density
- 1.1817 · 1.1817 (rough estimate)
- refractive index
- 1.4665 · 1.4665 (estimate)
- FDA UNII
- 9 VQ2BLX3VN · 9VQ2BLX3VN
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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