Bicyclohomofarnesal
Grundinformationen
- CAS
3243-36-5- Standard-SMILES
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O- InChIKey
BFWKKBSHTOEBHL-OFQRWUPVSA-N- Summenformel
- C16H26O
- Durchschnittliche Molmasse
- 234,38 g/mol
- Monoisotopische Masse
- 234,19836545
Namen und Bezeichner
- Bevorzugter Name
- Bicyclohomofarnesal
- IUPAC
- 2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
- Englischer Name
- Bicyclohomofarnesal
- Summenformel
- C16H26O
- Molmasse
- 234.38
Namen und Synonyme
BICYCLOHOMOFARNESAL3243-36-5(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthaleneacetaldehyde2-((1S,4aS,8aS)-5,5,8a-Trimethyl-2-methylenedecahydronaphthalen-1-yl)acetaldehyde2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehydeCHEMBL326761SCHEMBL98640221-Naphthaleneacetaldehyde, decahydro-5,5,8a-trimethyl-2-methylene-, (1S,4aS,8aS)-(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthaleneacetaldehyde USP/EP/BPIso E Super (Ambrox Ketone)
Datenbank-Bezeichner
- CAS
3243-36-5- PubChem CID
- 10037034
- ChEMBL
CHEMBL326761- Nikkaji
- J495.025I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 328
Physikochemische Eigenschaften
- Siedepunkt
- 307 · 307 ºC
- Dichte
- 0.94 · 0.94
- Flammpunkt
- 145 · 145 ºC
- InChI
- InChI=1S/C16H26O/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h11,13-14H,1,5-10H2,2-4H3/t13-,14-,16+/m0/s1
- InChIKey
- BFWKKBSHTOEBHL-OFQRWUPVSA-N
- SMILES
- [C@@H]1(CC=O)[C@]2(C)[C@]([H])(C(C)(C)CCC2)CCC1=C
Chemie und Industrie
Anwendungen
VerwendenAmbergris is a synthetic fragrance that has been found in almost all fragrances since its discovery. It is now like the salt and pepper necessary for cooking, and it is the most successful member of the synthetic flavor.
BeschreibungAmbergris ketone, which can be named octahydrotetramethylnaphthyl ethyl ketone according to scientific nomenclature, was first discovered by IFF researchers JohnB.Hall and JamesMChemicalbook.Sanders in the process of studying violet odor compounds. Initially they named it IsocyclemoneE, and later, after improving the synthesis method, the resulting product was renamed IsoESuper.
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