Grundinformationen
- CAS
1686-14-2- Standard-SMILES
CC1(C)C2CC3OC3(C)C1C2- InChIKey
NQFUSWIGRKFAHK-UHFFFAOYSA-N- Summenformel
- C10H16O
- Durchschnittliche Molmasse
- 152,23 g/mol
- Monoisotopische Masse
- 152,12011513
Überblick
Alpha-pinene oxide is an epoxide of alpha-pinene. It has a role as a fragrance, a bacterial xenobiotic metabolite and a human metabolite. It is a pinane monoterpenoid and an epoxide. It derives from a hydride of an alpha-pinene.
Namen und Bezeichner
- Bevorzugter Name
- alpha-Pinene oxide
- IUPAC
- 2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
- Lokaler Name
- 2,7,7-Trimethyl-3-oxatricyclo-(4.1.1.02,4)octan
- Englischer Name
- alpha-Pinene oxide
- Summenformel
- C10H16O
- Molmasse
- 152.23
Namen und Synonyme
alpha-Pinene oxide1686-14-22-Pinene oxide3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-Alpha-pinane oxideDTXSID5051781CHEBI:290603-Oxatricyclo(4.1.1.02,4)octane, 2,7,7-trimethyl-RefChem:555928DTXCID4030336216-869-6250-938-1
Weitere Namen anzeigen
3-Oxatricyclo[4.1.1.0(2,4)]octane, 2,7,7-trimethyl-Nsc56092-pineneoxideα-Epoxypinanea-PineneOxideAURORA KA-478α-pineneoxide2,3-epoxy-pinan
2,3-Epoxypinanealpha-Pinene epoxidePinane, 2,3-epoxy-Pinene oxidea-Pinene Oxidealpha-Pineneoxide2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane.alpha.-Pinene oxide
Datenbank-Bezeichner
- CAS
1686-14-2、74525-43-2- PubChem CID
- 91508
- DTXSID
DTXSID5051781
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 12,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 221
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesSchoenflies notation
LogP2.01
Physical DescriptionSolid
Physikochemische Eigenschaften
- Siedepunkt
- 102 · 102-103 °C/50 mmHg (lit.)
- Dichte
- 0.964 g/mL · 0.964 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.469(lit.)
- Flammpunkt
- 150 °F · 150 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- Chloroform (Sparingly), Dichloromethane (Sparingly), Ethanol (Slightly)
- Aggregatzustand
- Oil
- Farbe
- Colourless
- Wichte
- 0.97 · 0.97
- Henry's Law Constant
- 2.3 · 2.3×10-2 mol/(m3Pa) at 25℃, Fichan et al. (1999)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 2.8% (1 of 36) of reports.
Warning
H302 (91.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 36 reports by companies from 5 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-
REACH registered substance: 2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (EC: 216-869-6)
3-Oxatricyclo4.1.1.02,4octane, 2,7,7-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (91.7%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 2910.90.9100
- RTECS-Nr.
- TK4565000
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsEpidermis
Cellular LocationsCytoplasm
Verwendung und Herstellung
General Manufacturing Information3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-: ACTIVE
Anwendungen
VerwendenAn industrially important reaction of optically active a-pinene oxide is rearrangement to campholene aldehyde (e.g., in the presence of zinc bromide). Subsequent aldol condensation with lower aliphatic aldehydes or ketones (e.g., propionaldehyde, butyraldehyde, or acetone) provides unsaturated aldehydes or ketones that can be reduced to the corresponding saturated alcohols. These are used in the fragrance industry as a sandalwood scent.
Darstellung
synthetischea-Pinene oxide is prepared industrially by using percarboxylic acid. Processes based on air oxidation are also known.
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