Basic information
- CAS
20605-01-0- Standard SMILES
CC(CO)OC(=O)CC(=O)OC(C)CO- InChIKey
NEGQQSPOAVKTOH-UHFFFAOYSA-N- Molecular formula
- C9H16O6
- Average molar mass
- 220.22 g/mol
- Monoisotopic mass
- 220.09468823
Names & identifiers
- Preferred name
- Bis(1-hydroxypropan-2-yl) propanedioate
- IUPAC
- bis(1-hydroxypropan-2-yl) propanedioate
- English name
- Diethyl bis(hydroxymethyl)malonate
- Molecular formula
- C9H16O6
- Molecular weight
- 220.22
Names & synonyms
Diethyl 2,2-bis(hydroxymethyl)malonatediethyl 2,2-bis(hydroxymethyl)propanedioateTIMTEC-BB SBB007847Ethyl Dimethylol Malonatebis(hydroxyMethyl)MalonateDiethyl bis(hydroxyMethyl)Malonbis-(Hydroxymethyl)diethylesterDiethyl bis(hydroxymethyl)malotediethyl bis（hydroxymethyl）malonatDiethylebis(hydroxymethyl)malonate
Database identifiers
- CAS
20605-01-0- PubChem CID
- 89359
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 49 · 49-51 °C (lit.)
- Boiling point
- 281.15 °C · 281.15°C (rough estimate)
- Density
- 1.2286 · 1.2286 (rough estimate)
- refractive index
- 1.439 · 1.4390 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 12.59 · 12.59±0.10(Predicted)
- form
- Crystalline Solid
- color
- White to almost white
- Water Solubility
- Slightly soluble in water.
- BRN
- 1788515 · 1788515
- InChI
- InChI=1S/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3
- InChIKey
- WIOHBOKEUIHYIC-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(CO)(CO)C(OCC)=O
- CAS DataBase Reference
- 20605 · 20605-01-0(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29181998
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25-36-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesDiethyl bis(hydroxymethyl)malonate is used as a reagent for preparing 1,3-dioxanes from acetals, aldehydes and ketones. It is also used as an intermediate for the preparation of substituted malonic, acrylic and isobutyric esters, for conversion to the useful dienophiles, -bromomethylacrylic acid and its ethyl ester and to bis(bromomethyl)acetic acid and its methyl ester.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Baoji Guokang Healthchem co.,ltd
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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