Basic information
- CAS
628-49-9- Standard SMILES
CC(C)CCNC(N)=O- InChIKey
LLRPMCWEGQFYFB-UHFFFAOYSA-N- Molecular formula
- C6H14N2O
- Average molar mass
- 130.19 g/mol
- Monoisotopic mass
- 130.11061307
Names & identifiers
- Preferred name
- N-(3-Methylbutyl)urea
- IUPAC
- 3-methylbutylurea
- English name
- isopentyl-ure
- Molecular formula
- C6H14N2O
- Molecular weight
- 130.19
Names & synonyms
628-49-9Urea, isopentyl-N-(3-Methylbutyl)ureaDTXSID30211884RefChem:1091176DTXCID60134375Isoamylurea(3-methylbutyl)urea(3-Methyl-butyl)-ureaIsopentylureaisopentyl-ure3-methylbutylurea
Show more names
1-isopentylurea1-(3-methylbutyl)ureaBRN 1748975Isoamyl-harnstoffUrea, N-(3-methylbutyl)-3-04-00-00353 (Beilstein Handbook Reference)SCHEMBL801092SCHEMBL1756668
Database identifiers
- CAS
628-49-9- PubChem CID
- 69407
- DTXSID
DTXSID30211884- Nikkaji
- J93.244B
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 91.1
Physicochemical properties
- Melting point
- 150 °C · 150 °C
- Boiling point
- 192.8 · 192.8±13.0 °C(Predicted)
- Density
- 0.946 · 0.946±0.06 g/cm3(Predicted)
- pka
- 14.32 · 14.32±0.46(Predicted)
- FDA UNII
- 77 Z2J2ZTD · L77Z2J2ZTD
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海锌果科技有限公司13120711461 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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