2,2-Dimethylvaleriansure

2,2-Dimethylpentanoic acid

HCID 14455CAS 1185-39-3

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Grundinformationen

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

Überblick

Alpha,alpha-dimethyl valeric acid is a methyl-branched fatty acid.

Namen und Bezeichner

Bevorzugter Name: 2,2-Dimethylpentanoic acid
IUPAC: 2,2-dimethylpentanoic acid
Lokaler Name: 2,2-Dimethylvaleriansure
Englischer Name: 2,2-DIMETHYLVALERIC ACID
Summenformel: C7H14O2
Molmasse: 130.18

Namen und Synonyme

2,2-Dimethylpentanoic acid1185-39-32,2-DIMETHYLVALERIC ACIDPentanoic acid, 2,2-dimethyl-Valeric acid, 2,2-dimethyl-alpha,alpha-Dimethylvaleric acidNSC-6198395233IS466DTXSID70152141RefChem:441487DTXCID5074632214-682-4

Weitere Namen anzeigen

Nsc61983NEOHEPTANOIC ACIDRARECHEM AH CK 0091TIMTEC-BB SBB007765DimethylvalericacidDIMETHYLVALERIANICACIDa,a-dimethylvalericacid2,2-dimethyl-valericaci2,2-Dimethylpentansαure

MFCD00021686BRN 1747703alpha,alpha-dimethyl valeric acid2,2-Dimethylpentanoic Acid, Pract..alpha.,.alpha.-Dimethylvaleric acid2,2-dimethyl pentanoic acid2,2-dimethyl-pentanoic acid2,2-Dimethylvaleric acid, >=97.0%

Datenbank-Bezeichner

CAS: 1185-39-3
PubChem CID: 14455
DTXSID: DTXSID70152141
ChEMBL: CHEMBL4871957
ChEBI: CHEBI:180000
UNII: 95233IS466
EC Number: 214-682-4
Nikkaji: J203.446H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 105

Experimentelle und physikochemische Eigenschaften

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

SpringerMaterials PropertiesDensity

Physikochemische Eigenschaften

Schmelzpunkt: -55.77 °C · -55.77°C (estimate)
Siedepunkt: 200 · 200-205°C
Dichte: 0.918 g/mL · 0.918 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.422
Flammpunkt: 200 · 200-205°C
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
pka: 1 · pK1:4.969 (25°C)
Farbe: Colorless to Light yellow to Light orange
BRN: 1747703 · 1747703
InChI: 1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-N
SMILES: CCCC(C)(C)C(O)=O
CAS Datenbank: 1185 · 1185-39-3(CAS DataBase Reference)

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 42 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1C (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3265 8/PG 3
hs_code: 2915.60.5000
RTECS-Nr.: YV6487500
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden2,2-Dimethylvaleric acid may be employed as internal standard for the liquid chromatography-mass spectrometric determination of 2,2-dimethylbutyrate (DMB) in rat plasma.