Basic information
- CAS
54043-71-9- Standard SMILES
COC(=O)CC(C)(C)C(=O)O- InChIKey
MUXJXSWYXDORJN-UHFFFAOYSA-N- Molecular formula
- C7H12O4
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.07355886
Names & identifiers
- Preferred name
- 4-Methoxy-2,2-dimethyl-4-oxobutanoic acid
- IUPAC
- 4-methoxy-2,2-dimethyl-4-oxobutanoic acid
- English name
- 4-methyl ester 2,2-dimethyl-Butanedioic acid
- Molecular formula
- C7H12O4
- Molecular weight
- 160.17
Names & synonyms
4-methoxy-2,2-dimethyl-4-oxobutanoic acid54043-71-9DTXSID60504039RefChem:293749DTXCID20454849823-372-34-methyl ester 2,2-dimethyl-Butanedioic acidMFCD166196814-methoxy-2,2-dimethyl-4-oxo-butanoic acidSCHEMBL667170MUXJXSWYXDORJN-UHFFFAOYSA-NECA04371
Show more names
2,2-Dimethylbutanedioic acid 4-methyl esterButanedioic acid, 2,2-dimethyl-, 4-methyl ester4-Methoxy-2,2-dimethyl-4-oxobutanoic acid - [M73025]
AKOS015892787CS-W022201DS-69142,2-Dimethylsuccinic acid 4-methyl esterDA-05077SY1144212,2-dimethyl-3-carbomethoxypropionic acid4-methoxy-2,2-dimethyl-4-oxobutanoicacid
Database identifiers
- CAS
54043-71-9- PubChem CID
- 12602176
- DTXSID
DTXSID60504039- EC Number
- 823-372-3
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 49 · 49-50℃
- Boiling point
- 256 ℃ · 256℃
- Density
- 1.126 · 1.126
- Flash point
- 101 ℃ · 101℃
- storage temp.
- Store at room temperature
- pka
- 4.5 · 4.50±0.28(Predicted)
- Appearance
- 50 °C · White to light yellow 50°C Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- HS Code
- 2917198090 · 2917198090
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2917198090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
Uses4-Methoxy-2,2-dimethyl-4-oxobutanoic acid is a useful research chemical.
Upstream & downstream products
Upstream raw materials
Suppliers36 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
Related reactions
4 records
Compound notes
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