Basic information
- CAS
6289-46-9- Standard SMILES
COC(=O)C1CC(=O)C(C(=O)OC)CC1=O- InChIKey
MHKKFFHWMKEBDW-UHFFFAOYSA-N- Molecular formula
- C10H12O6
- Average molar mass
- 228.2 g/mol
- Monoisotopic mass
- 228.0633881
Names & identifiers
- Preferred name
- 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
- IUPAC
- dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
- English name
- 2,5-dioxo-1,4-cyclohexanedicarboxylic acid dimethyl ester
- Molecular formula
- C10H12O6
- Molecular weight
- 228.2
Names & synonyms
Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylateDimethyl succinylsuccinateSuccinosuccinic acid, dimethyl esterDTXSID3027617NSC 5670Dimethyl 2,5-dioxo-1,4-cyclohexanedicarboxylateEINECS 228-528-9NSC 122567AI3-14663DTXCID0076171,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, dimethyl esterEC 228-528-9
Show more names
DMSSdimethyl succinosuccinateDIMETHYL SUCCINYLOSUCCINATE2,5-dioxo-1,4-cyclohDimethyl succinate succinateDiMethyl succinylo succinate, 99+%Succinosuccinic acid dimethyl esterSuccinylsuccinic acid dimethyl ester
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl esterRefChem:416587228-528-9InChI=1/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h11-12H,3-4H2,1-2H3XZBODPPGVQZFEG-UHFFFAOYSA-6289-46-9Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylateMFCD00001607
Database identifiers
- CAS
6289-46-9- PubChem CID
- 94866
- DTXSID
DTXSID3027617- ChEMBL
CHEMBL3185753- EC Number
- 228-528-9
- Nikkaji
- J160.439B
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 311
Experimental & physicochemical properties
Physical DescriptionCBI
Physicochemical properties
- Melting point
- 154 · 154-157 °C
- Boiling point
- 330 °C · 330°C (rough estimate)
- Density
- 1.3792 · 1.3792 (rough estimate)
- vapor pressure
- 0 · 0-0.002Pa at 20-50℃
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Fine Crystalline Powder
- pka
- 9.04 · 9.04±0.40(Predicted)
- color
- White to light yellow-green
- Water Solubility
- 0.0016 g/L · Soluble in water 0.0016 g/L.
- InChI
- InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3
- InChIKey
- MHKKFFHWMKEBDW-UHFFFAOYSA-N
- SMILES
- C1(C(OC)=O)CC(=O)C(C(OC)=O)CC1=O
- LogP
- 2.49 at · 2.49 at 23℃ and pH7
- CAS DataBase Reference
- 6289 · 6289-46-9(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester (6289-46-9)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 501 · P501-P210-P280-P370+P378-P403+P235
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26-24/25
- WGK Germany
- 1 · 1
- TSCA
- TSCA listed
- HS Code
- 29145090 · 29145090
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 94.6% (106 of 112) of all reports.
Not Classified
Aggregated GHS information provided per 112 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, dimethyl ester
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 13-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/1907
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29145090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 37/39-26-24/25
- Hazard statements
- H227
- REACH Registrations
- Active
- Precautionary statements
- P501-P210-P280-P370+P378-P403+P235
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester: ACTIVE
Applications
UsesDimethyl 1,4-cyclohexanedione-2,5-dicarboxylate is used in the production of pigments such as pigment red 122 and pigment violet 19. It also can react with 2,4-diamino-phenol to get 2,5-bis-(3-amino-4-hydroxy-phenylamino)-cyclohexa-1,4-diene-1,4-dicarboxylic acid dimethyl ester.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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河北创海生物科技有限公司+86-86-13131129325 · [email protected]
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Syntechem Co.,Ltd[email protected]
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北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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天津希恩思生化科技有限公司400 638 7771 · [email protected]
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赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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美岚实业（上海）有限公司021-58958189 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
南京欣丰康生物科技有限公司025-84683399 13952017251 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
箴德化工科技（上海）有限公司15601952568 · [email protected]
Related reactions
7 records
Compound notes
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