Basic information
- Standard SMILES
COC(=O)CCC(=O)O- InChIKey
JDRMYOQETPMYQX-UHFFFAOYSA-N- Molecular formula
- C5H8O4
- Average molar mass
- 132.11 g/mol
- Monoisotopic mass
- 132.04225874
Overview
Monomethyl succinate is a dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is a hemisuccinate and a dicarboxylic acid monoester.
Names & identifiers
- Preferred name
- monoMethyl succinate
- IUPAC
- 4-methoxy-4-oxobutanoic acid
- English name
- Mono-methyl succinate
- Molecular formula
- C5H8O4
- Molecular weight
- 132.11
Names & synonyms
4-Methoxy-4-oxobutanoic acid3878-55-5Monomethyl succinateSuccinic acid monomethyl esterMethyl hydrogen succinateSuccinic acid, monomethyl esterButanedioic acid, monomethyl ester3-Carbomethoxypropanoic acidDTXSID7044425YA2V724S0Abutanedioic acid monomethyl esterNSC-511
Show more names
Mono-Methyl Succinate 3878-55-5AKOS BBB/224MONO-METHYL SUCCITEMONO-METHYL SUCCINATSuccinic acid 1-methylMonomethyl Butanedioatemono-Methyl succinate,98%
DTXCID5024425CHEBI:75146DL-methylsuccinate3H-methylsuccinateRefChem:819335223-408-2mono-Methyl hydrogen succinateMFCD00002788
Database identifiers
- CAS
3878-55-5- PubChem CID
- 77487
- DTXSID
DTXSID7044425- ChEBI
CHEBI:75146- UNII
- YA2V724S0A
- EC Number
- 223-408-2
- Nikkaji
- J21.755G
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 118
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Physical Description
Liquid
White to off-white crystals; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 54 · 54-57 °C(lit.)
- Boiling point
- 151 °C20 · 151 °C20 mm Hg(lit.)
- Density
- 1.0951 · 1.0951 (rough estimate)
- refractive index
- 1.424 · 1.4240 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.42 · 4.42±0.17(Predicted)
- form
- Crystals or Crystalline Chunks
- color
- White to off-white
- Water Solubility
- Slightly soluble in water.
- BRN
- 1722669 · 1722669
- Stability
- Stable. Incompatible with strong oxidizing agents. Combustible.
- InChI
- InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
- InChIKey
- JDRMYOQETPMYQX-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)CCC(O)=O
- CAS DataBase Reference
- 3878 · 3878-55-5(CAS DataBase Reference)
- FDA UNII
- 2 V724S0A · YA2V724S0A
- EPA Substance Registry System
- Butanedioic acid, monomethyl ester (3878-55-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29171900 · 29171900
- Storage Class
- 11 · 11 - Combustible Solids
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)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Butanedioic acid, 1-methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 1-methyl 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)
Hazards SummaryMay cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Butanedioic acid, 1-methyl ester: ACTIVE
Applications
DescriptionMonomethyl succinate (Mono-Methyl Succinate) is a white crystal under normal temperature, with a fusing point of 56 ℃~ 59 ℃ and a boiling point of 151 ℃; it is dissolved in organic solvents such as alcohol, ether, and benzene, and water-insoluble. Monomethyl succinate is the intermediate of organic synthesis and pharmaceutical synthesis, is also the substrate material producing color candles, and has advantages such as burning is smokeless and odorless. The preparation method is that succinic acid, Succinic anhydried, and methyl alcohol single-esterification produce monomethyl succinate.
UsesMono-methyl Succinate is one of the substances used in the study of lactobacillus plantarum culture supernatants with potential pro-heating and anti-pathogenic properties in skin chronic wounds
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester.
Related reactions
24 records
Linked notes
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