Basic information
- Standard SMILES
CC(C)(C(=O)O)C(=O)O- InChIKey
OREAFAJWWJHCOT-UHFFFAOYSA-N- Molecular formula
- C5H8O4
- Average molar mass
- 132.11 g/mol
- Monoisotopic mass
- 132.04225873
Names & identifiers
- Preferred name
- Dimethylmalonic acid
- IUPAC
- 2,2-dimethylpropanedioic acid
- English name
- Dimethylmalonic acid
- Molecular formula
- C5H8O4
- Molecular weight
- 132.11
Names & synonyms
DIMETHYLMALONIC ACID595-46-02,2-Dimethylmalonic aciddimethylpropanedioic acidPropanedioic acid, dimethyl-2,2-dimethylpropanedioic acid2,2-Propanedicarboxylic acidMalonic acid, dimethyl-DTXSID5060489NSC-836CHEBI:11151755981WKX6B
Show more names
DimethylmalonicRARECHEM AL BO 1448diMethyl-panedioicaciMalonicacid, dimethyl-DimethylmalonicAcid>Dimethylmalonic acid 98%dimethyl-propanedioicaciDIMETHYL-PROPANEDIOIC ACID
Propanedioic acid, 2,2-dimethyl-RefChem:588570DTXCID3042635209-867-1MFCD00004193propanedioic acid dimethyldimethyl-malonic acid2,2-dimethyl-propanedioic acid
Database identifiers
- CAS
595-46-0- PubChem CID
- 11686
- DTXSID
DTXSID5060489- ChEMBL
CHEMBL3360549- ChEBI
CHEBI:111517- UNII
- 55981WKX6B
- EC Number
- 209-867-1
- Nikkaji
- J6.778D
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
LogP0.39
Solubility90 mg/mL at 13 °C
Melting Point192 °C
Vapor Pressure0.0014 [mmHg]
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
Physicochemical properties
- Melting point
- 191 · 191-193 °C (lit.)
- Boiling point
- 292.77 °C · 292.77°C (rough estimate)
- Density
- 1.5633 · 1.5633 (rough estimate)
- refractive index
- 1.4016 · 1.4016 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- Solid
- pka
- 3.15 · 3.15(at 25℃)
- color
- White to Almost white
- Water Solubility
- 90 g/L · 90g/L(13 ºC)
- BRN
- 774375 · 774375
- InChI
- 1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
- InChIKey
- OREAFAJWWJHCOT-UHFFFAOYSA-N
- SMILES
- CC(C)(C(O)=O)C(O)=O
- CAS DataBase Reference
- 595 · 595-46-0(CAS DataBase Reference)
- FDA UNII
- 55981 WKX6B · 55981WKX6B
- NIST Chemistry Reference
- Propanedioic acid, dimethyl-(595-46-0)
- EPA Substance Registry System
- Propanedioic acid, dimethyl- (595-46-0)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- 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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Regulatory Information
Chemical: Propanedioic acid, dimethyl-
Propanedioic acid, dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Malonic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)
Regulatory information
Regulatory Information
Chemical: Propanedioic acid, dimethyl-
Propanedioic acid, dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanedioic acid, 2,2-dimethyl-: ACTIVE
Applications
Usescleaning productscosmeticsflavors and fragrancesfood and beveragespersonal carepharmaceutical
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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TCI Europe320-37350700 · [email protected]
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HBCChem, Inc.+1-510-219-6317 · [email protected]
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Additional notes
DefinitionChEBI: A dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups.
Related reactions
14 records
Linked notes
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