Basic information
- CAS
1118-12-3- Standard SMILES
CC(C)(C)NC(N)=O- InChIKey
JLEHSYHLHLHPAL-UHFFFAOYSA-N- Molecular formula
- C5H12N2O
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.094963
Names & identifiers
- Preferred name
- (1,1-Dimethylethyl)urea
- IUPAC
- tert-butylurea
- English name
- tert-Butylurea
- Molecular formula
- C5H12N2O
- Molecular weight
- 116.16
Names & synonyms
tert-Butylurea1118-12-3N-tert-Butylurea(1,1-Dimethylethyl)ureaUREA, tert-BUTYL-Urea, (1,1-dimethylethyl)-1-tert-ButylureaDTXSID0044365N-(1,1-dimethylethyl)ureaT81TP489AFUrea, N-(1,1-dimethylethyl)-NSC 4604
Show more names
T-butylureaShu Ding ureatert-butyl-uretert-Butylurea,98%mono-tert-butylurea
NSC-4604EINECS 214-257-3BRN 1744501DTXCID80243654-04-00-00665 (Beilstein Handbook Reference)RefChem:391171214-257-31-(Tert-butyl)urea
Database identifiers
- CAS
1118-12-3- PubChem CID
- 14233
- DTXSID
DTXSID0044365- ChEMBL
CHEMBL3184658- UNII
- T81TP489AF
- EC Number
- 214-257-3
- Nikkaji
- J58.081C
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 93.1
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 185 °C · ~185 °C (dec.)
- Boiling point
- 217.23 °C · 217.23°C (rough estimate)
- Density
- 1.0551 · 1.0551 (rough estimate)
- refractive index
- 1.4432 · 1.4432 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 14.37 · 14.37±0.46(Predicted)
- form
- Crystals or Crystalline Powder
- color
- White
- BRN
- 1744501 · 1744501
- InChI
- InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
- InChIKey
- JLEHSYHLHLHPAL-UHFFFAOYSA-N
- SMILES
- N(C(C)(C)C)C(N)=O
- CAS DataBase Reference
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
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- YS3680000
- hs_code
- 29241900
- risk_code
- 37-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationUrea, N-(1,1-dimethylethyl)-: ACTIVE
Upstream & downstream products
Downstream products
Suppliers41 total
上海康恩博医药科技有限公司17510465506 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
Related reactions
9 records
Compound notes
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