tert-Butylacetic acid (HCID 14057)

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: tert-Butylacetic acid
IUPAC: 3,3-dimethylbutanoic acid
Lokaler Name: 3,3-Dimethylbuttersure
Englischer Name: 3,3-Dimethylbutyric acid
Summenformel: C6H12O2
Molmasse: 116.16

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

CAS: 1070-83-3
PubChem CID: 14057
DTXSID: DTXSID0061450
ChEMBL: CHEMBL1232385
ChEBI: CHEBI:38647
UNII: Q80K0TZQ55
EC Number: 213-982-2
Nikkaji: J99.929F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 89,2

Experimentelle und physikochemische Eigenschaften

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]

Physikochemische Eigenschaften

Schmelzpunkt: 11 °C · −11 °C(lit.)
Siedepunkt: 185 · 185-190 °C(lit.)
Dichte: 0.912 g/mL · 0.912 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.411(lit.)
Flammpunkt: 192 °F · 192 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: clear liquid
pka: 4.79 · 4.79±0.10(Predicted)
Farbe: Colorless to Light orange to Yellow
Wasserlöslichkeit: Soluble in water (19g/L).
Merck: 14 · 14,1538
BRN: 1740427 · 1740427
InChI: 1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey: MLMQPDHYNJCQAO-UHFFFAOYSA-N
SMILES: CC(C)(C)CC(O)=O
CAS Datenbank: 1070 · 1070-83-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · Butanoic acid, 3,3-dimethyl-(1070-83-3)
EPA chemische Informationen: 3 · Butanoic acid, 3,3-dimethyl- (1070-83-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159000
risk_code: 34
hazard_code: C,Xi
hazard_note: Corrosive/Irritant
safety_code: 26-36/37/39-45-36/39
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationButanoic acid, 3,3-dimethyl-: ACTIVE

Anwendungen

Verwenden3,3-Dimethylbutyric Acid is used in the synthesis of imidazo[4,5-c]pyridine derivatives as anitmicrobial agents.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

3,3-Dimethylbutyraldehyd

Nachgelagerte Produkte

Neopentan 4-Amino-6-tert-butyl-3-mercapto-1,2,4-triazin-5(4H)-on 1H-Benzimidazole,2-(2,2-dimethylpropyl)-(9CI)3,3-Dimethylbutyrylchlorid

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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]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 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.