2,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol
Basic information
- CAS
23147-57-1- Standard SMILES
CC1OC(C)(O)C(C)OC1(C)O- InChIKey
DFMGATPNJMFDCR-UHFFFAOYSA-N- Molecular formula
- C8H16O4
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.10485899
Names & identifiers
- Preferred name
- 2,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol
- IUPAC
- 2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
- English name
- 3-Hydroxy-2-butanone dimer
- Molecular formula
- C8H16O4
- Molecular weight
- 176.21
Names & synonyms
23147-57-12,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol1,4-Dioxane-2,5-diol, 2,3,5,6-tetramethyl-EINECS 245-457-9DTXSID8051883RefChem:441807DTXCID6030443245-457-93-Hydroxy-2-butanonedimerMFCD000386963-Hydroxy-2-butanone dimer1,4-Dioxane-2,5-diol,2,3,5,6-tetramethyl-
Show more names
Acetoin dimerAcetoin powderAcetoin dimer two3-Hydroxy-2-butanonedimereACETYL METHYL CARBINOL ( ACETOIN DIMER)
Acetylmethylcarbinol dimerSCHEMBL1669130SBB056251AKOS025310964NS00021887ST504069152,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol #F888992
Database identifiers
- CAS
23147-57-1- PubChem CID
- 90884
- DTXSID
DTXSID8051883- EC Number
- 245-457-9
- Nikkaji
- J318.416A
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Melting point
- 90 · 90-91°C
- Boiling point
- 279 °C · 279°C
- Density
- 1.105 · 1.105
- Flash point
- 41 °C · 41°C
- pka
- 12.08 · 12.08±0.70(Predicted)
- Odor
- 10 % · at 10.00 % in propylene glycol. milky creamy buttery dairy
- Odor Type
- buttery
- InChI
- InChI=1S/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3
- InChIKey
- DFMGATPNJMFDCR-UHFFFAOYSA-N
- SMILES
- O1C(C)C(C)(O)OC(C)C1(C)O
- LogP
- 1.318 · 1.318 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 1 · 1,4-Dioxane-2,5-diol, 2,3,5,6-tetramethyl- (23147-57-1)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H315
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
This chemical does not meet GHS hazard criteria for 3.3% (3 of 92) of reports.
Danger
H225 (96.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 1,4-Dioxane-2,5-diol, 2,3,5,6-tetramethyl-
Hazard Classes and CategoriesFlam. Liq. 2 (96.7%)
Safety data
- tsca
- TSCA listed
- ridadr
- 1325
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- safety_code
- 16
- Hazard statements
- H225-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Dioxane-2,5-diol, 2,3,5,6-tetramethyl-: ACTIVE
Applications
Description3-Hydroxy-2-butanone is a chemical used in food flavoring and fragrances. It acts as an intermediate of butanediol cycle in microorganisms. It is used as an aroma carrier in the preparation of flavors and essences.
Uses3-Hydroxy-2-butanone dimer is used as a spice.
Preparation methods
PreparationThe preparation method of 3-Hydroxy-2-butanone dimer (acetoin dimer) includes the following steps: 1. First, dimethyl ether and hydrated potassium hydroxide are reacted at high temperature to obtain a hydroxymethylated product. 2. Then, through further reaction and purification steps, the final 3-Hydroxy-2-butanone dimer product can be obtained.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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