Basic information
- Standard SMILES
C#CC1(O)CCC(C(C)(C)C)CC1- InChIKey
BPCZRRZEJCLZEW-UHFFFAOYSA-N- Molecular formula
- C12H20O
- Average molar mass
- 180.29 g/mol
- Monoisotopic mass
- 180.15141526
Names & identifiers
- Preferred name
- 4-(1,1-Dimethylethyl)-1-ethynylcyclohexanol
- IUPAC
- 4-tert-butyl-1-ethynylcyclohexan-1-ol
- English name
- 1-ethynyl-4-tert-butyl-cyclohexan-1-ol
- Molecular formula
- C12H20O
- Molecular weight
- 180.29
Names & synonyms
20325-03-51-Cyclohexanol, 4-tert-butyl-1-ethynyl-4-(1,1-dimethylethyl)-1-ethynylcyclohexanolDTXSID50174220RefChem:1069690DTXCID10967114-tert-Butyl-1-ethynylcyclohexanol4-tert-butyl-1-ethynylcyclohexan-1-olCyclohexanol, 4-tert-butyl-1-ethynyl-VM2762Y95ANSC-4822NSC-14260
Show more names
4-tert-Butyl-1-ethynyl-1-cyclohexanol1-ethynyl-4-tert-butyl-cyclohexan-1-ol4-tert-Butyl-1-ethynyl-1-cyclohexanol ,98%Cyclohexanol, 4-(1,1-dimethylethyl)-1-ethynyl-
4-(tert-Butyl)-1-ethynylcyclohexanol4-(Tert-butyl)-1-ethynylcyclohexan-1-olWLN: L6TJ AQ A1UU1 DX1&1&1NSC 14260NSC4822Cyclohexanol,4-(1,1-dimethylethyl)-1-ethynyl-SCHEMBL926606UNII-VM2762Y95A
Database identifiers
- CAS
20325-03-5、6556-06-5- PubChem CID
- 94841
- DTXSID
DTXSID50174220- UNII
- VM2762Y95A
- Nikkaji
- J1.560.437I、J1.560.438G、J48.553E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 240.3 · 240.3±9.0 °C(Predicted)
- Density
- 0.93 · 0.93±0.1 g/cm3(Predicted)
- pka
- 13.35 · 13.35±0.40(Predicted)
- FDA UNII
- 2762 Y95A · VM2762Y95A
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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