Basic information
- CAS
25462-37-7- Standard SMILES
C=CCC(C)(CO)CO- InChIKey
JJXSMZLINUIUFX-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-allyl-2-methyl-
- IUPAC
- 2-methyl-2-prop-2-enylpropane-1,3-diol
- English name
- 2-Allyl-2-Methyl-1,3-propanediol
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
2-Allyl-2-methyl-1,3-propanediol25462-37-71,3-Propanediol, 2-allyl-2-methyl-BRN 1902883DTXSID40180138RefChem:219626DTXCID501026292-methyl-2-prop-2-enylpropane-1,3-diol2-Allyl-2-methylpropane-1,3-diol2-methyl-2-(prop-2-en-1-yl)propane-1,3-diolstarbld00093941,3-Propanediol,2-methyl-2-(2-propen-1-yl)-
Show more names
Carisoprodol Impurity 11,3-Propanediol, 2-methyl-2-(2-propen-1-yl)-
SCHEMBL3973299JJXSMZLINUIUFX-UHFFFAOYSA-NAKOS030254801DB-093829
Database identifiers
- CAS
25462-37-7- PubChem CID
- 213085
- DTXSID
DTXSID40180138- Nikkaji
- J1.984.686E
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 84.9
Physicochemical properties
- Boiling point
- 119 · 119-125 °C(Press: 5 Torr)
- Density
- 0.969 · 0.969±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- pka
- 14.49 · 14.49±0.10(Predicted)
- color
- Light Yellow
Chemistry & industry
Applications
UsesIntermediate in the preparpation of Meprobamate (M227750) and its metabolites.
Upstream & downstream products
Upstream raw materials
Suppliers10 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
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深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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