Basic information
- CAS
815-17-8- Standard SMILES
CC(C)(C)C(=O)C(=O)O- InChIKey
IAWVHZJZHDSEOC-UHFFFAOYSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Overview
3,3-dimethyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is 3,3-dimethylbutyric acid substituted by an oxo group at position 2. It is functionally related to a 3,3-dimethylbutyric acid.
Names & identifiers
- Preferred name
- Trimethylpyruvic acid
- IUPAC
- 3,3-dimethyl-2-oxobutanoic acid
- English name
- 3,3-Dimethyl-2-oxobutyric acid
- Molecular formula
- C6H10O3
- Molecular weight
- 130.14
Names & synonyms
3,3-Dimethyl-2-oxobutyric acid3,3-Dimethyl-2-oxobutanoic acidTRIMETHYLPYRUVIC ACIDButanoic acid, 3,3-dimethyl-2-oxo-Pyruvic acid, trimethyl-Glyoxylic acid, tert-butyl-DTXSID9027314UNII-29CL615CLHButyric acid, 3,3-dimethyl-2-oxo-NSC-1664829CL615CLH2-oxo-3,3-dimethylbutyric acid
Show more names
ca.60%aq.soln.TriMethyl pyruvateRARECHEM AL BO 2323tert-butylglyoxylicacidTrimethylpyruvic acid（TPMA)3,3-dimethyl-2-oxobutyricacid
HSDB 5757trimethylpyroracemic acidEINECS 212-418-2NSC 16648AI3-11509DTXCID2073142-oxo-3,3-dimethylbutanoic acidCHEBI:180663
Database identifiers
- CAS
815-17-8- PubChem CID
- 13150
- DTXSID
DTXSID9027314- ChEMBL
CHEMBL3182620- ChEBI
CHEBI:180663- UNII
- 29CL615CLH
- EC Number
- 212-418-2
- Nikkaji
- J193.202K
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Physical DescriptionCrystalline solid; [MSDSonline]
Physicochemical properties
- Melting point
- 90.5 °C · 90.5°C
- Boiling point
- 80 °C · 80 °C / 15mmHg
- Density
- 1.06 · 1.06
- refractive index
- 1.427 · 1.4270-1.4320
- Flash point
- 13 °C · 13 °C
- storage temp.
- Inert atmosphere,Room Temperature
- Water Solubility
- Soluble in water
- form
- powder to lump to clear liquid
- pka
- 2.65 · 2.65±0.54(Predicted)
- color
- White or Colorless to Almost white or Almost colorless
- InChI
- InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)
- InChIKey
- IAWVHZJZHDSEOC-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(=O)C(C)(C)C
- CAS DataBase Reference
- 815 · 815-17-8(CAS DataBase Reference)
- FDA UNII
- 29 CL615CLH · 29CL615CLH
- NIST Chemistry Reference
- 3 · Butanoic acid, 3,3-dimethyl-2-oxo-(815-17-8)
- EPA Substance Registry System
- 3 · 3,3-Dimethyl-2-oxobutyric acid (815-17-8)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- Hazard Codes
- C
- Risk Statements
- 36 · 36/37/38-34
- Safety Statements
- 26 · 26-37/39-45-36/37/39
- RIDADR
- 3261 · 3261
- WGK Germany
- 3 · WGK 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 2918300090 · 2918300090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- Hazardous Substances Data
- 815 · 815-17-8(Hazardous Substances Data)
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.
Danger
H314 (94%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 07-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22695
Hazards SummaryA corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]
Hazard Classes and CategoriesSkin Corr. 1B (94%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- ridadr
- 3261
- hs_code
- 2918300090
- risk_code
- 36/37/38-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-37/39-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- REACH Registrations
- Inactive
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- Hazardous Substances Data
- 815-17-8(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 3,3-dimethyl-2-oxo-: ACTIVE
Applications
Uses3,3-Dimethyl-2-oxobutyric acid was used as an inhibitor in a study for tuberculosis,as it was analyzed for its binding affinity to pantothenate synthetase (PS), an essential metabolic enzyme in the pantothenate biosynthetic.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
张家港博迈化学有限公司15601563028
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Syntechem Co.,Ltd[email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
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玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
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艾科试剂4008-755-333 18080918076 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
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HBCChem, Inc.+1-510-219-6317 · [email protected]
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美岚实业（上海）有限公司021-58958189 · [email protected]
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张家港华茂精细化学有限公司0512-58327208; 13962221965;18261880368 · [email protected]
天津安浩生物科技有限公司[email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
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四川海诺威科技有限公司13708085536 13708085536 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
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上海孚一生物科技有限公司+86 (21) 61124340
Additional notes
DefinitionChEBI: 3,3-dimethyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is 3,3-dimethylbutyric acid substituted by an oxo group at position 2. It is functionally related to a 3,3-dimethylbutyric acid.
Related reactions
15 records
Compound notes
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