2,2-Dimethylhexanoic Acid

HCID 163217CAS 813-72-9

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Grundinformationen

Standard-SMILES: CCCCC(C)(C)C(=O)O
InChIKey: YTTWDTVYXAEAJA-UHFFFAOYSA-N
Summenformel: C8H16O2
Durchschnittliche Molmasse: 144,21 g/mol
Monoisotopische Masse: 144,11502975

Überblick

2,2-dimethyl-hexanoic acid is a medium-chain fatty acid.

Namen und Bezeichner

Bevorzugter Name: 2,2-Dimethylhexanoic Acid
IUPAC: 2,2-dimethylhexanoic acid
Englischer Name: 2,2-DIMETHYLHEXANOIC ACID
Summenformel: C8H16O2
Molmasse: 144.21

Namen und Synonyme

2,2-Dimethylhexanoic acid813-72-9YTTWDTVYXAEAJA-UHFFFAOYSA-DTXSID00276526RefChem:441428DTXCID70208036671-451-4InChI=1/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)2,2-dimethyl-hexanoic acidHexanoic acid,2,2-dimethyl-MFCD00965097dimethylhexanoic acid

Weitere Namen anzeigen

NEOOCTANOIC ACID2,2-Dimethylcaproic acidBempedoic Acid Impurity 182,2-Dimethylhexanoicacid98%2,2-DimethylhexanoicAcid>Hexanoic acid, 2,2-dimethyl-2,2-Dimethylhexanoicacid,94%2,2-Dimethylhexanoic acid 98%

dimethyl-hexanoic acid2,2-Dimethylhexanoic acid #Hexanoic acid,2,2-Dimethyl-hexanoic Acid; ?,?-Dimethyl-caproic Acid; 2,2-Dimethylhexanoic AcidLMFA01020150FT-0609275SCHEMBL249872Hexanoic acid, 2,2-dimethyl-

Datenbank-Bezeichner

CAS: 813-72-9
PubChem CID: 163217
DTXSID: DTXSID00276526
ChEBI: CHEBI:179958
EC Number: 671-451-4
Nikkaji: J782.481E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 116

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: -21.25 °C · -21.25°C (estimate)
Siedepunkt: 216 · 216-220°C
Dichte: 0 · 0,913 g/cm3
Brechungsindex: 1.427 · 1.4270
Flammpunkt: 216 · 216-220°C
storage temp.: Store at room temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
pka: 4.86 · 4.86±0.45(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
BRN: 1749961 · 1749961
CAS Datenbank: 813 · 813-72-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H290 (11.1%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.