alpha5,alpha5-Dimethyl-3,5-isoxazoledimethanol
Basic information
- CAS
861136-17-6- Standard SMILES
CC(C)(O)c1cc(CO)no1- InChIKey
QZAMFJOWYBXFKJ-UHFFFAOYSA-N- Molecular formula
- C7H11NO3
- Average molar mass
- 157.17 g/mol
- Monoisotopic mass
- 157.07389321
Names & identifiers
- Preferred name
- alpha5,alpha5-Dimethyl-3,5-isoxazoledimethanol
- IUPAC
- 2-[3-(hydroxymethyl)-1,2-oxazol-5-yl]propan-2-ol
- English name
- 3,5-Isoxazoledimethanol, -alpha-5,-alpha-5-dimethyl-
- Molecular formula
- C7H11NO3
- Molecular weight
- 157.17
Names & synonyms
861136-17-62-[3-(hydroxymethyl)-1,2-oxazol-5-yl]propan-2-olDTXSID1012819732-(3-(hydroxymethyl)-1,2-oxazol-5-yl)propan-2-olRefChem:555977DTXCID001712414alpha5,alpha5-Dimethyl-3,5-isoxazoledimethanol966-631-7[5-(1-hydroxy-1-methylethyl)isoxazol-3-yl]methanolSCHEMBL3770253QZAMFJOWYBXFKJ-UHFFFAOYSA-NAT41734
Show more names
3,5-Isoxazoledimethanol, α5,α5-dimethyl-3,5-Isoxazoledimethanol, -alpha-5,-alpha-5-dimethyl-
EN300-7699190I+/-5,I+/-5-Dimethyl-3,5-isoxazoledimethanol2-(3-(HYDROXYMETHYL)ISOXAZOL-5-YL)PROPAN-2-OL
Database identifiers
- CAS
861136-17-6- PubChem CID
- 57736295
- DTXSID
DTXSID101281973- EC Number
- 966-631-7
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Boiling point
- 318.2 · 318.2±32.0 °C(Predicted)
- Density
- 1.237 · 1.237±0.06 g/cm3(Predicted)
- pka
- 13.08 · 13.08±0.10(Predicted)
- 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.
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
3 records
Compound notes
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