Basic information
- CAS
562-94-7- Standard SMILES
C#CC1(OC(=O)NC(N)=O)CCCCC1- InChIKey
CQVLNDZXTPGTFD-UHFFFAOYSA-N- Molecular formula
- C10H14N2O3
- Average molar mass
- 210.23 g/mol
- Monoisotopic mass
- 210.10044231
Names & identifiers
- Preferred name
- Carbamic acid, (aminocarbonyl)-, 1-ethynylcyclohexyl ester
- IUPAC
- (1-ethynylcyclohexyl) N-carbamoylcarbamate
- English name
- Allophanic acid=1-ethynylcyclohexyl ester
- Molecular formula
- C10H14N2O3
- Molecular weight
- 210.23
Names & synonyms
DolcentalALLOPHANIC ACID, 1-ETHYNYLCYCLOHEXYL ESTER562-94-7Carbamic acid, (aminocarbonyl)-, 1-ethynylcyclohexyl esterDTXSID80204741RefChem:1080848DTXCID10127232ClocentalUX2C2JZD571-Ethynylcyclohexyl allophanate(1-ethynylcyclohexyl) N-carbamoylcarbamate1-Aethinyl-cyclohexyl-allophanat-(1)
Show more names
Allophanic acid=1-ethynylcyclohexyl esterCarbamic acid, (aminocarbonyl)-, 1-ethynylcyclohexyl ester (9CI)
Cyclohexanol, 1-ethynyl-, allophanateBRN 3316756Docental1-Aethinyl-cyclohexyl-allophanat-(1) [German]1-Ethynylcyclohexyl N-carbamoylcarbamateUNII-UX2C2JZD574-06-00-00350 (Beilstein Handbook Reference)1-Ethynylcyclohexyl carbamoylcarbamate
Database identifiers
- CAS
562-94-7- PubChem CID
- 11231
- DTXSID
DTXSID80204741- UNII
- UX2C2JZD57
- Nikkaji
- J55.357C
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Boiling point
- 349.75 °C · 349.75°C (rough estimate)
- Density
- 1.2056 · 1.2056 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- FDA UNII
- 2 C2JZD57 · UX2C2JZD57
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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