Basic information
- CAS
1070-83-3- Standard SMILES
CC(C)(C)CC(=O)O- InChIKey
MLMQPDHYNJCQAO-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
3,3-dimethylbutyric acid is a dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals.
Names & identifiers
- Preferred name
- tert-Butylacetic acid
- IUPAC
- 3,3-dimethylbutanoic acid
- English name
- 3,3-Dimethylbutyric acid
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
3,3-DIMETHYLBUTYRIC ACID1070-83-33,3-Dimethylbutanoic acidtert-Butylacetic acidButanoic acid, 3,3-dimethyl-3,3-dimethyl-butanoic acidButyric acid, 3,3-dimethyl-3,3-Dimethyl-n-butyric acidQ80K0TZQ55NSC 4537NSC-4537EINECS 213-982-2
Show more names
3,3,3-TRIMETHYLPROPIONIC ACID(CH3)3CCH2COOH3.3-DiMethylbuCARBOXYLIC ACID C6T-BUTYLACETIC ACIDRARECHEM AL BE 07083,3-DimethylbutyricButenafine Impurity 39
AI3-19252DTXSID0061450CHEBI:38647DES-AMINO T-BUTYL GLYCINETERT-BUTYLACETIC ACID [MI]BUTYRIC ACID, .BETA.,.BETA.-DIMETHYL-3,3dimethylbutyric acid3,3Dimethylbutanoic acid
Database identifiers
- CAS
1070-83-3- PubChem CID
- 14057
- DTXSID
DTXSID0061450- ChEMBL
CHEMBL1232385
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 89.2
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesChemical shift
Physical DescriptionLiquid; mp = 6-7 deg C; [Merck Index] Stench of an odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 11 °C · −11 °C(lit.)
- Boiling point
- 185 · 185-190 °C(lit.)
- Density
- 0.912 g/mL · 0.912 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.411(lit.)
- Flash point
- 192 °F · 192 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): 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 48 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3,3-dimethyl-
3,3-Dimethylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159000
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 3,3-dimethyl-: ACTIVE
Applications
Uses3,3-Dimethylbutyric Acid is used in the synthesis of imidazo[4,5-c]pyridine derivatives as anitmicrobial agents.
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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Related reactions
37 records
Compound notes
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