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Basic information
- CAS
3709-18-0- Standard SMILES
CC1C(=O)OC(C)(C)OC1=O- InChIKey
KJMCAXYHYPDRAV-UHFFFAOYSA-N- Molecular formula
- C7H10O4
- Average molar mass
- 158.15 g/mol
- Monoisotopic mass
- 158.0579088
Names & identifiers
- Preferred name
- 2,2,5-Trimethyl-1,3-dioxane-4,6-dione
- IUPAC
- 2,2,5-trimethyl-1,3-dioxane-4,6-dione
- English name
- 2,2,5-Trimethyl-1,3-dioxane-4,6-dione
- Molecular formula
- C7H10O4
- Molecular weight
- 158.15
Names & synonyms
2,2,5-Trimethyl-1,3-dioxane-4,6-dione3709-18-0EINECS 223-050-7DTXSID90190585NSC 233870RefChem:440752DTXCID30113076223-050-7Methyl Meldrum's acidMFCD00006637K6BV95MJT81,3-Dioxane-4,6-dione, 2,2,5-trimethyl-
Show more names
CHEMPACIFIC 419801,3-DIOXANE-4,6-DIONE, 2,2,5-TRIMETHYL2,2,5-Trimethyl-1,3-dioxane-4,6-dione C2,2,5-Trimethyl-1,3-Dioxane-4,6-Dione 98%(2S)-2-amino-3-(3-thiophenyl)propanoic acidMethyl MeldruM's acid,2,2,5-TriMethyl-1,3-dioxane-4,6-dione
NSC233870UNII-K6BV95MJT8NSC-233870SCHEMBL1460632,2,5-trimethyl-1,3-dioxan-4,6-dionecycl-Isopropylidene methylmalonateMethylmalonic acid cyclic isopropylidene esterMethyl Meldrum inverted exclamation mark s acid
Database identifiers
- CAS
3709-18-0- PubChem CID
- 77299
- DTXSID
DTXSID90190585- UNII
- K6BV95MJT8
- EC Number
- 223-050-7
- Nikkaji
- J205.624K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 111 · 111-114 °C(lit.)
- Boiling point
- 203.22 °C · 203.22°C (rough estimate)
- Density
- 1.1229 · 1.1229 (rough estimate)
- refractive index
- 1.461 · 1.4610 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform, Methanol
- form
- Solid
- pka
- 13.14 · 13.14±0.40(Predicted)
- color
- White to Off-White
- BRN
- 124044 · 124044
- InChI
- 1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
- InChIKey
- KJMCAXYHYPDRAV-UHFFFAOYSA-N
- SMILES
- CC1C(=O)OC(C)(C)OC1=O
- CAS DataBase Reference
- 3709 · 3709-18-0(CAS DataBase Reference)
- FDA UNII
- 6 BV95MJT8 · K6BV95MJT8
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 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)
Safety data
- F
- 10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29171990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
Chemistry & industry
Applications
Uses2,2,5-Trimethyl-1,3-dioxane-4,6-dione is used as a reagent in the synthesis of 3'',4''-bis-difluoromethoxycinnamoylanthranilate (FT061) which is an orally-active antifibrotic agent that reduces albuminuria in rat models of progressive diabetic nephropathy.
Uses2,2,5-Trimethyl-1,3-dioxane-4,6-dione was used for trapping the adduct formed during the reaction between alkyl isocyanides and dialkyl acetylenedicarboxylates.
General DescriptionX-ray irradiated single crystals of 2,2,5-trimethyl-1,3-dioxane-4,6-dione have been investigated by electron spin resonance (ESR), electron nuclear double resonance (ENDOR) and electron-electron double resonance (ELDOR) spectra.
Upstream & downstream products
Downstream products
Suppliers59 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
8 records
Compound notes
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