6-Methylheptan-2,4-dion

2,4-Heptanedione, 6-methyl-

HCID 76354CAS 3002-23-1

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Grundinformationen

Standard-SMILES: CC(=O)CC(=O)CC(C)C
InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N
Summenformel: C8H14O2
Durchschnittliche Molmasse: 142,2 g/mol
Monoisotopische Masse: 142,09937969

Überblick

6-Methylheptan-2,4-dione is a beta-diketone.

Namen und Bezeichner

Bevorzugter Name: 2,4-Heptanedione, 6-methyl-
IUPAC: 6-methylheptane-2,4-dione
Lokaler Name: 6-Methylheptan-2,4-dion
Englischer Name: 6-METHYL-2,4-HEPTANEDIONE
Summenformel: C8H14O2
Molmasse: 142.2

Namen und Synonyme

6-Methyl-2,4-heptanedione6-Methylheptane-2,4-dione3002-23-1Isovalerylacetone2,4-Heptanedione, 6-methyl-NSC 94NSC-94EINECS 221-093-6O97VUG08UBAI3-11696DTXSID50627686Methylheptane2,4dione

Weitere Namen anzeigen

NSC 46469NSC 42240NSC 42238AKOS MSC-03726-methyl-4-heptanedione

RefChem:4438912,4Heptanedione, 6methylDTXCID10381176-Methylheptan-2,4-dioneUNII-O97VUG08UBNSC94MFCD00008939AS-77990

Datenbank-Bezeichner

CAS: 3002-23-1
PubChem CID: 76354
DTXSID: DTXSID5062768
ChEBI: CHEBI:180305
UNII: O97VUG08UB
EC Number: 221-093-6
Nikkaji: J110.622H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 136

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 25 °C · 25°C
Siedepunkt: 73 °C · 73 °C (18 mmHg)
Dichte: 0.92 g/mL · 0.92 g/mL at 25 °C (lit.)
Brechungsindex: 1.455 · 1.455-1.4577
Flammpunkt: 58 °C · 58 °C
storage temp.: 2 · 2-8°C
pka: 9.23 · 9.23±0.10(Predicted)
Aggregatzustand: clear liquid
Farbe: yellow
Wichte: 0.92 · 0.92
Wasserlöslichkeit: It is insoluble in water.
BRN: 1751122 · 1751122
InChI: 1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)CC(C)=O
LogP: 1.642 · 1.642 (est)
CAS Datenbank: 3002 · 3002-23-1(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2,4-Heptanedione, 6-methyl- (3002-23-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (93.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 2,4-Heptanedione, 6-methyl-

Status: Active Update: 02-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19720

2,4-Heptanedione, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Undecanone.

Hazard Classes and CategoriesFlam. Liq. 3 (93.9%)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29141990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2,4-Heptanedione, 6-methyl-: ACTIVE

Anwendungen

Verwenden6-Methylheptane-2,4-dione, is used as a multipurpose intermediate. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceutical industry