Grundinformationen
- Standard-SMILES
CC(=O)CCCC(C)C- InChIKey
DPLGXGDPPMLJHN-UHFFFAOYSA-N- Summenformel
- C8H16O
- Durchschnittliche Molmasse
- 128,21 g/mol
- Monoisotopische Masse
- 128,12011513
Namen und Bezeichner
- Bevorzugter Name
- 6-Methyl-2-heptanone
- IUPAC
- 6-methylheptan-2-one
- Lokaler Name
- 6-Methylheptan-2-on
- Englischer Name
- 6-Methyl-2-heptanone
- Summenformel
- C8H16O
- Molmasse
- 128.21
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
928-68-7- PubChem CID
- 13572
- DTXSID
DTXSID7061302- ChEBI
CHEBI:184396- UNII
- N203Q7UI56
- EC Number
- 213-179-7
- Nikkaji
- J7.176E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 84
Experimentelle und physikochemische Eigenschaften
Kovats Retention Index
947;957;957;957
932;956;957;962;954;957;956;954;949;955;954;965;955.1;963
1228;1236;1259;1247;1247;1247;1236;1237;1228;1221
Physikochemische Eigenschaften
- Schmelzpunkt
- -32.24 °C · -32.24°C (estimate)
- Siedepunkt
- 171 °C · 171°C
- Dichte
- 0 · 0,82 g/cm3
- Brechungsindex
- 1.411 · 1.4110-1.4160
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Sparingly), Ethyl Acetate (Slightly))
- Aggregatzustand
- Oil
- Farbe
- Colourless
- Geruch (Odor)
- camphoreous
- InChI
- 1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
- InChIKey
- DPLGXGDPPMLJHN-UHFFFAOYSA-N
- SMILES
- CC(C)CCCC(C)=O
- LogP
- 2.35 · 2.350 (est)
- EPA chemische Informationen
- 2 · 2-Heptanone, 6-methyl- (928-68-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.
Warning
H319 (90.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 3 of 43 reports by companies.;There are 3 notifications provided by 40 of 43 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Heptanone, 6-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Heptanone, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Eye Irrit. 2A (90.7%)
Flammable liquids - Category 3;Hazardous to the aquatic environment (Acute) - Category 3;Hazardous to the aquatic environment (Long-term) - Category 3
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
75 [ppm]
500 [ppm]
3000 [ppm]
Toxikologische Informationen
Regulatorische Informationen
Regulatory Information
Chemical: 2-Heptanone, 6-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Heptanone, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- WGK 1
- tsca
- TSCA listed
- ridadr
- 1224
- hs_code
- 2914199090
- risk_code
- 10-36
- hazard_code
- Xi
- safety_code
- 16-26
- hazard_class
- 3.2
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden6-Methyl-2-heptanone is used in the synthesis of antifungal crassinervic acid analogs. Also used in the synthesis of BACE-1 inhibitors in the treatment of Alzheimer’s disease.
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