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CHEBI:90075 - rose oxide

ChEBI IDCHEBI:90075
ChEBI Namerose oxide
Stars
DefinitionA member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by an isoprop-1-enyl group and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (−)-cis- and (−)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics.
Last Modified26 October 2015
Submitterpablocarb
DownloadsMolfile
FormulaC10H18O
Net Charge0
Average Mass154.253
Monoisotopic Mass154.13577
SMILESCC(C)=CC1CC(C)CCO1
InChIInChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3
InChIKeyCZCBTSFUTPZVKJ-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
rose oxide (CHEBI:90075) has role plant metabolite (CHEBI:76924)
rose oxide (CHEBI:90075) is a monoterpenoid (CHEBI:25409)
rose oxide (CHEBI:90075) is a olefinic compound (CHEBI:78840)
rose oxide (CHEBI:90075) is a oxanes (CHEBI:46942)
Incoming Relation(s)
(2R,4R)-rose oxide (CHEBI:90100) is a rose oxide (CHEBI:90075)
(2R,4S)-rose oxide (CHEBI:90102) is a rose oxide (CHEBI:90075)
(2S,4R)-rose oxide (CHEBI:90098) is a rose oxide (CHEBI:90075)
(2S,4S)-rose oxide (CHEBI:90103) is a rose oxide (CHEBI:90075)
IUPAC Name 
4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran
Synonyms  Source
tetrahydro-4-methyl-2-(2-methylprop-1-enyl)pyranNIST Chemistry WebBook
tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyranNIST Chemistry WebBook
4-methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyranNIST Chemistry WebBook
Manual XrefsDatabases
Rose_oxideWikipedia
HMDB0036097HMDB
EP0842926Patent
WO0117983Patent
Registry NumbersSources
Reaxys:111348Reaxys
CAS:16409-43-1ChemIDplus
CAS:16409-43-1NIST Chemistry WebBook
Citations