Basic information
- CAS
5457-44-3- Standard SMILES
COC(=O)CCC(=O)CC(=O)OC- InChIKey
CMGTZMRSJJKAPM-UHFFFAOYSA-N- Molecular formula
- C8H12O5
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.06847348
Overview
Dimethyl 3-oxoadipate has been reported in Plakortis simplex with data available.
Names & identifiers
- Preferred name
- Hexanedioic acid, 3-oxo-, 1,6-dimethyl ester
- IUPAC
- dimethyl 3-oxohexanedioate
- English name
- Dimethyl 3-oxoadipate
- Molecular formula
- C8H12O5
- Molecular weight
- 188.18
Names & synonyms
Dimethyl 3-oxoadipateDimethyl 3-oxohexanedioate5457-44-3DTXSID70202993RefChem:1086586DTXCID00125484Hexanedioic acid, 3-oxo-, 1,6-dimethyl ester226-716-51,6-dimethyl 3-oxohexanedioateHexanedioic acid, 3-oxo-, dimethyl esterMFCD00008467Hexanedioic acid,3-oxo-, 1,6-dimethyl ester
Show more names
3-oxyhexyldiacidimethyl ester3-Oxoadipic acid dimethyl ester3-ketoadipic acid dimethyl esterBETA-KETOADIPIC ACID DIMETHYL ESTER
EINECS 226-716-53-Oxohexanedioic acid dimethyl esterdimethyl 3-oxo-adipatedimethyl beta-oxoadipatedimethyl beta-ketoadipateDIMETHYL 3-OXODIPATEDimethyl 3-oxohexanedioate #CHEMBL478572
Database identifiers
- CAS
5457-44-3- PubChem CID
- 79561
- DTXSID
DTXSID70202993- ChEMBL
CHEMBL478572
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Boiling point
- 122 °C · 122 °C(Press: 0.5 Torr)
- Density
- 1.175 g/mL · 1.175 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.444
- storage temp.
- Store at room temperature
- pka
- 10.15 · 10.15±0.46(Predicted)
- Appearance
- Light yellow to yellow Liquid
- InChI
- InChI=1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3
- InChIKey
- CMGTZMRSJJKAPM-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)CC(=O)CCC(OC)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- Safety Statements
- 23 · 23-24/25
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers39 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]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
河南伊诺凯新材料有限公司15670530983 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
上海合寰化工科技有限公司18621911604 · [email protected]
Related reactions
2 records
Compound notes
Loading…