4,4-Diethoxybut-2-yn-1-ol
Basic information
- CAS
18350-44-2- Standard SMILES
CCOC(C#CCO)OCC- InChIKey
NPLYRABEQXQFJX-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Names & identifiers
- Preferred name
- 4,4-Diethoxybut-2-yn-1-ol
- IUPAC
- 4,4-diethoxybut-2-yn-1-ol
- English name
- 4,4-Diethoxy-2-butyn-1-ol
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
4,4-diethoxybut-2-yn-1-ol18350-44-2starbld0007952SCHEMBL8684636TAA350444,4-DIETHOXY-2-BUTYN-1-OLAKOS015863237AT19990CS-0217492EN300-7543148F6409592-Butyn-1-ol, 4,4-diethoxy-
Database identifiers
- CAS
18350-44-2- PubChem CID
- 4306299
- EC Number
- 114-059-6
- Nikkaji
- J1.357.133C
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 130 · 130-150 °C(Press: 14 Torr)
- Density
- 1.004 g/cm3 · 1.004 g/cm3(Temp: 25 °C)
- pka
- 13.25 · 13.25±0.10(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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