Basic information
- CAS
62573-57-3- Standard SMILES
CCC(CC)c1cccc(OC(=O)N(C)N=O)c1- InChIKey
WUCMRTYSFAJAOS-UHFFFAOYSA-N- Molecular formula
- C13H18N2O3
- Average molar mass
- 250.29 g/mol
- Monoisotopic mass
- 250.13174244
Names & identifiers
- Preferred name
- N-Nitrosobuxten
- IUPAC
- (3-pentan-3-ylphenyl) N-methyl-N-nitrosocarbamate
- English name
- Nitroso-bux-ten
- Molecular formula
- C13H18N2O3
- Molecular weight
- 250.29
Names & synonyms
N-NitrosobuxtenNitrosobuxtenRefChem:830842Phenol, 3(1ethylpropyl), methylnitrosocarbamate, mixed with 3(1methylbutyl)phenylmethylnitrosocarbamatem-(3-Pentyl)phenyl N-methyl-N-nitrosocarbamate62573-57-3Bux-ten, nitroso deriv.Bux-ten, nitroso deriv. (9CI)Nitrosobuxten, N-N-Methyl-N-nitrosocarbamic acid m-3-pentylphenyl esterCarbamic acid, methylnitroso-, 3-(1-ethylpropyl)phenyl esterKDU732JN2B
Show more names
Nitroso-bux-tenBux-ten nitroso deriv.(3-pentan-3-ylphenyl) N-methyl-N-nitrosocarbamateMethylnitrosocarbamic acid 3-(pentan-3-yl)phenyl esterN-Methyl-N-nitrosocarbamic acid 3-(1-ethylpropyl)phenylN-Methyl-N-nitrosocarbamic acid 3-(1-ethylpropyl)phenyl ester
SCHEMBL3342981DTXSID40211613CARBAMIC ACID, N-METHYL-N-NITROSO-, m-(3-PENTYLPHENYL) ESTER3-(Pentan-3-yl)phenyl methyl(nitroso)carbamate3-(1-Ethylpropyl)phenyl N-methyl-N-nitrosocarbamateCarbamic acid, N-methyl-N-nitroso-, 3-(1-ethylpropyl)phenyl ester
Database identifiers
- CAS
62573-57-3- PubChem CID
- 44094
- DTXSID
DTXSID40211613- UNII
- KDU732JN2B
- Nikkaji
- J1.110J
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 279
Physicochemical properties
- Boiling point
- 393.43 °C · 393.43°C (rough estimate)
- Density
- 1.1307 · 1.1307 (rough estimate)
- refractive index
- 1.645 · 1.6450 (estimate)
- pka
- -2.9 · -2.90±0.70(Predicted)
- FDA UNII
- 732 JN2B · KDU732JN2B
- Toxicity
- 100 mmol/L · mmo-esc 100 mmol/L IARCCD 14,425,75
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mmo-esc 100 mmol/L IARCCD 14,425,75
Chemistry & industry
Suppliers1 total
上海康满林生物医药有限公司68080707 15021879576 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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