2-Ethyl-2-methylbuttersure

2-Ethyl-2-methylbutyric acid

HCID 29846CAS 19889-37-3

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Grundinformationen

Standard-SMILES: CCC(C)(CC)C(=O)O
InChIKey: LHJPKLWGGMAUAN-UHFFFAOYSA-N
Summenformel: C7H14O2
Durchschnittliche Molmasse: 130,18 g/mol
Monoisotopische Masse: 130,09937969

Überblick

2-ethyl-2-methyl-butanoic acid is a methyl-branched fatty acid.

Namen und Bezeichner

Bevorzugter Name: 2-Ethyl-2-methylbutyric acid
IUPAC: 2-ethyl-2-methylbutanoic acid
Lokaler Name: 2-Ethyl-2-methylbuttersure
Englischer Name: 2-Methyl-2-ethylbutyric acid
Summenformel: C7H14O2
Molmasse: 130.18

Namen und Synonyme

2-Ethyl-2-methylbutanoic acid19889-37-3Butanoic acid, 2-ethyl-2-methyl-2-ETHYL-2-METHYLBUTYRIC ACID2-Methyl-2-ethylbutyric acid2-ethyl-2-methyl butanoic acidButyric acid, 2-ethyl-2-methyl-EINECS 243-402-32A3027H97LDTXSID7051840RefChem:471770DTXCID8030396

Weitere Namen anzeigen

RARECHEM AL BO 06112-Methyl-2-ethylbuty2-methyl-2-ethylbutyricacidalpha-ethyl-alpha-methylbutyricacid2-Ethyl-2-methylbutyric acid (EMBA)

243-402-32-Methyl-2-ethylbutanoic acid2-ethyl-2-methyl-butanoic acidMFCD000556492-Ethyl-2-methylbutanoicacid2-ethyl-2-methyl-butanoicaciUNII-2A3027H97LLMFA01020146

Datenbank-Bezeichner

CAS: 19889-37-3
PubChem CID: 29846
DTXSID: DTXSID7051840
ChEBI: CHEBI:180006
UNII: 2A3027H97L
EC Number: 243-402-3
Nikkaji: J108.727D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Collision Cross Section130.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7051840]

Physikochemische Eigenschaften

Schmelzpunkt: -20 °C · <-20 °C
Siedepunkt: 210.1 °C · 210.1°C (estimate)
Dichte: 0.9221 · 0.9221 (rough estimate)
Brechungsindex: 1.432 · 1.4320
storage temp.: Sealed in dry,Room Temperature
pka: 5 · 5.00±0.15(Predicted)
Henry's Law Constant: 4.3 · 4.3×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
EPA chemische Informationen: 2 · Butanoic acid, 2-ethyl-2-methyl- (19889-37-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 96.5% (55 of 57) of all reports.

Not Classified

Aggregated GHS information provided per 57 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: No longer Valid Update: 04-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18663

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

tsca: TSCA listed
hs_code: 2915907098
Toxizität: rat,LD50,oral,> 500uL/kg (0.5mL/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),National Technical Information Service. Vol. OTS0543350,