Documenti di Didattica
Documenti di Professioni
Documenti di Cultura
Citronellylpropionate|C13H24O2PubChem
NIH
U.S.NationalLibraryofMedicine
NationalCenterforBiotechnologyInformation
OPEN
CHEMISTRY
SearchCompounds
D AT A B A S E
CompoundSummaryforCID8834
CitronellylPropionate
Vendors
Literature
Patents
CitethisRecord
Bioactivities
PubChemCID:
ChemicalNames:
8834
Citronellylpropionate141140Citronellylpropanoate6Octen1ol,
3,7dimethyl,propanoate3,7Dimethyl6octen1ylpropionate6
Octen1ol,3,7dimethyl,propionate More...
MolecularFormula:
C13H24O2
MolecularWeight:
212.32846g/mol
InChIKey:
POPNTVRHTZDEBWUHFFFAOYSAN
ModifyDate:
20160730
CreateDate:
20050327
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
1/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
Contents
12DStructure
23DConformer
3NamesandIdentifiers
4ChemicalandPhysicalProperties
5RelatedRecords
6ChemicalVendors
7FoodAdditivesandIngredients
8Literature
9Patents
10BiologicalTestResults
11Classification
12InformationSources
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
2/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
1 2DStructure
Search
Download
GetImage
Magnify
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
3/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
2 3DConformer
Download
GetImage
Search
ShowHydrogens
ShowAtoms
Magnify
Animate
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
4/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
3 NamesandIdentifiers
3.1 ComputedDescriptors
3.1.1 IUPACName
3,7dimethyloct6enylpropanoate
fromPubChem
3.1.2 InChI
InChI=1S/C13H24O2/c1513(14)1510912(4)86711(2)3/h7,12H,56,810H2,14H3
fromPubChem
3.1.3 InChIKey
POPNTVRHTZDEBWUHFFFAOYSAN
fromPubChem
3.1.4 CanonicalSMILES
CCC(=O)OCCC(C)CCC=C(C)C
fromPubChem
3.2 MolecularFormula
C13H24O2
fromPubChem
3.3 OtherIdentifiers
3.3.1 ECNumber
2054613
fromECHA
2784661
fromECHA
3018272
fromECHA
3.3.2 FEMANumber
2316
fromFEMA,Flavor&ExtractManufacturersAssociationFEMA
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
5/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
3.4 Synonyms
3.4.1 DepositorSuppliedSynonyms
1.Citronellylpropionate
11.EINECS2784661
21.ACMC20lmho
2.141140
12.3,7dimethyloct6en1ylpropanoate
22.Citronellylpropianoate
3.Citronellylpropanoate
13.3,7Dimethyl6octen1olpropanoate
23.Citronellylnproprionate
4.6Octen1ol,3,7dimethyl,propanoate
14.3,7Dimethyl6octen1ylpropanoate
24.AC1L1RSD
5.3,7Dimethyl6octen1ylpropionate
15.(1)3,7Dimethyloct6enylpropionate
25.6Octen1ol,3,7dimeth
6.6Octen1ol,3,7dimethyl,propionate
16.AI324358
26.DSSTox_CID_27187
7.FEMANo.2316
17.3,7DIMETHYL6OCTEN1OLPROPIONATE
27.DSSTox_RID_82183
8.Citronellylpropionate(natural)
18.6Octen1ol,3,7dimethyl,1propanoate
28.DSSTox_GSID_47187
9.3,7dimethyloct6enylpropanoate
19.6Octen1ol,3,7dimethyl,propionate(7CI,8CI)
29.KSC492G0R
20.ACMC20alen
30.SCHEMBL396918
10.EINECS2054613
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
6/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
4 ChemicalandPhysicalProperties
4.1 ComputedProperties
MolecularWeight
212.32846g/mol
XLogP3
4.2
HydrogenBondDonorCount
HydrogenBondAcceptorCount
RotatableBondCount
ExactMass
212.17763g/mol
MonoisotopicMass
212.17763g/mol
TopologicalPolarSurfaceArea
26.3A^2
HeavyAtomCount
15
FormalCharge
Complexity
203
IsotopeAtomCount
DefinedAtomStereocenterCount
UndefinedAtomStereocenterCount
DefinedBondStereocenterCount
UndefinedBondStereocenterCount
CovalentlyBondedUnitCount
1
fromPubChem
4.2 ExperimentalProperties
4.2.1 KovatsRetentionIndex
Standardnonpolar
1428,1429,1424.7,1427,1427,1430,1426,1428
Semistandardnonpolar
1445.3,1445,1445,1446,1446,1437,1444,1444,1444,1446
Standardpolar
1736,1738,1700,1700
fromNIST
4.3 SpectralProperties
4.3.1 GCMS
1of4
NISTNumber
77578
Library
Mainlibrary
TotalPeaks
67
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
7/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
m/zTopPeak
81
m/z2ndHighest
69
m/z3rdHighest
41
Thumbnail
fromNIST
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
8/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
5 RelatedRecords
5.1 RelatedCompoundswithAnnotation
fromPubChem
5.2 RelatedCompounds
SameConnectivity
3records
SameParent,Connectivity
4records
SameParent,Exact
2records
Mixtures,Components,and
NeutralizedForms
2records
SimilarCompounds
275records
SimilarConformers
19records
fromPubChem
5.3 Substances
5.3.1 RelatedSubstances
All
48records
Same
46records
Mixture
2records
fromPubChem
5.3.2 SubstancesbyCategory
Download
ChemicalVendors(24)
CurationEfforts(2)
GovernmentalOrganizations(8)
JournalPublishers(1)
NIHInitiatives(1)
ResearchandDevelopment(6)
SubscriptionServices(4)
LegacyDepositors(3)
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
9/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
5.4 EntrezCrosslinks
PubMed
1record
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
10/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
6 ChemicalVendors
Refine/Analyze
Vendor/Supplier
Download
PurchasableChemical
PubChemSID
888581811
125566338
888993044
125818315
MPBiomedicals
220090
85091338
Mcule
MCULE9460712409
165374016
AuroraFineChemicalsLLC
A17.887.948
310115665
3B_SCI_CORP
LP001703
254681800
Chembase.cn
150206
162244367
FinetechIndustryLimited
FT0623971
164807978
ISChemicalTechnology
I1439979
135372542
ChemMol
49415983
126677334
Tractus
RT000496
204377299
W231606_ALDRICH
24901000
W231614_ALDRICH
24901001
ACMC20alen
162305301
ACMC20lmho
162330439
AAAChemistry
AR1F0165
103127029
ChemTik
CTK3J2308
162760626
KingScientific
KSC492G0R
163808814
AHHChemicalco.,ltd
MT10848
252367207
AKosConsulting&Solutions
AKOS015910710
152050129
ANPharmaTech
AN23195
223658927
AKScientific,Inc.(AKSCI)
6126AF
252494009
Chemhere
Achem555939
314931408
MolPort
MolPort003912431
91675528
ChemFrog
SigmaAldrich
Achemica
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
11/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
7 FoodAdditivesandIngredients
7.1 JECFAFunctionalClasses
FlavouringAgent:FLAVOURING_AGENT
fromFAO/WHOJECFADatabase,FAO/WHOFoodAdditiveEvaluationsJECFA
7.2 FEMAFlavorProfile
Fruit
fromFEMA,Flavor&ExtractManufacturersAssociationFEMA
7.3 EvaluationsoftheJointFAO/WHOExpertCommitteeonFoodAdditives
JECFA
EvaluationsoftheJointFAO/WHOExpertCommitteeonFoodAdditivesJECFA:1of2
ChemicalName
CITRONELLYLPROPIONATE
ADI
ACCEPTABLE
EvaluationYear
2002
Comments
Nosafetyconcernatcurrentlevelsofintakewhenusedasaflavouringagent
secondarycomponentsdonotraiseasafetyconcern.
Report
TRS913JECFA59/111
fromFAO/WHOJECFADatabase
EvaluationsoftheJointFAO/WHOExpertCommitteeonFoodAdditivesJECFA:2of2
ChemicalName
CITRONELLYLPROPIONATE
ADI
ACCEPTABLE
EvaluationYear
2002
Comments
Nosafetyconcernatcurrentlevelsofintakewhenusedasaflavouringagent
secondarycomponentsdonotraiseasafetyconcern.
Report
TRS913JECFA59/111
fromFAO/WHOFoodAdditiveEvaluationsJECFA
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
12/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
8 Literature
8.1 DepositorProvidedPubMedCitations
Refine/Analyze
Download
1to1of1
PMID
Date
Title
Journal
12118700
20020901
Watersolublefractionsofrosescentedgeranium(Pelargonium
species)essentialoil.
Bioresource
technology
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
13/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
9 Patents
9.1 DepositorSuppliedPatentIdentifiers
Download
3 ... 26
Date
1to10of256
PatentID
Date
PatentTitle
US2016040104
20160211
LAUNDRYDETERGENT
US2016002827
20160107
POLYURETHANEFIBER
US2015374773
20151231
HomeopathicCompositionComprisingHypericumPerforatumExtractAndEssential
OilsForTheTreatmentOfNeuropathicPain
US2015376550
20151231
LAUNDRYDETERGENTCOMPOSITION
US2015352575
20151210
ArticlesProvidingLongLastingFragrances
US2015353867
20151210
ArticlesProvidingLongLastingFragrances
US2015351519
20151210
ArticlesProvidingLongLastingFragrances
US2015342854
20151203
EXTERNALDERMALCOMPOSITIONFORANTIAGEINGANDMETHODFOR
PRODUCINGTHESAME
US2015272907
20151001
MethodsAndCompositionsForModifyingSensorialPerception
US2015237900
20150827
COMPOUNDS,COMPOSITIONS,ANDMETHODSFORREDUCINGOR
ELIMINATINGBITTERTASTE
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
14/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
10 BiologicalTestResults
10.1 BioAssayResults
Refine/Analyze
1to10of105
3 ... 11
Download
Activity
Activity
Substance
SID
BioAssay
AID
BioAssayName
Active
144212996
743075
qHTSassaytoidentifysmallmoleculeagonistsoftheestrogenreceptor
alpha(ERalpha)signalingpathway
Active
144212996
743077
qHTSassaytoidentifysmallmoleculeagonistsoftheestrogenreceptor
alpha(ERalpha)signalingpathway:Summary
Inconclusive
144212996
720635
qHTSassayforsmallmoleculedisruptorsofthemitochondrialmembrane
potential
Inconclusive
144212996
743014
qHTSassayforidentifyinggenotoxiccompoundsthatshowdifferential
cytotoxicityagainstisogenicchickenDT40celllineswithknownDNA
damageresponsepathwaysRev3mutantcellline
Inconclusive
144212996
743015
qHTSassayforidentifyinggenotoxiccompoundsthatshowdifferential
cytotoxicityagainstisogenicchickenDT40celllineswithknownDNA
damageresponsepathwaysRad54/Ku70mutantcellline
Inconclusive
144212996
743079
qHTSassaytoidentifysmallmoleculeagonistsoftheestrogenreceptor
alpha(ERalpha)signalingpathwayusingtheBG1cellline
Inconclusive
144212996
743202
qHTSassayforsmallmoleculeagonistsoftheantioxidantresponse
element(ARE)signalingpathway
Inconclusive
144212996
743215
qHTSassaytoidentifysmallmoleculeantagonistsoftheperoxisome
proliferatoractivatedreceptordelta(PPARd)signalingpathway
Inconclusive
144212996
743224
qHTSassaytoidentifysmallmoleculeagonistsofthevitaminDreceptor
(VDR)signalingpathwaycellviabilitycounterscreen
Inconclusive
144212996
743242
qHTSassaytoidentifysmallmoleculeantagonistsofthevitaminD
receptor(VDR)signalingpathway:Summary
fromPubChem
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
15/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
11 Classification
11.1 Ontologies
11.1.1 WIPOIPC
Refine/Analyze
1to10of389
3 ... 39
ListView
Download
TreeView
A61P25/00Drugsfordisordersofthenervoussystem
A61P25/02forperipheralneuropathies
A61P29/00Noncentralanalgesic,antipyreticorantiinflammatoryagents,e.gantirheuma...
A61P31/00Antiinfectives,i.e.antibiotics,antiseptics,chemotherapeutics
A61P35/00Antineoplasticagents
A61Q1/02Preparationscontainingskincolorants,e.g.pigments
A61Q5/00Preparationsforcareofthehair
A61Q5/02Preparationsforcleaningthehair
A61Q5/04Preparationsforpermanentwavingorstraighteningthehair
A61Q5/06Preparationsforstylingthehair,e.g.bytemporaryshapingorcolouring
fromWIPO
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
16/17
8/1/2016
Citronellylpropionate|C13H24O2PubChem
12 InformationSources
1.ECHA/source/ECHA
(+)3,7dimethyloct6enylpropionate
http://echa.europa.eu/http://echa.europa.eu/
2.NIST/source/NIST
6Octen1ol,3,7dimethyl,propanoate
http://www.nist.gov/srd/nist1a.cfmhttp://www.nist.gov/srd/nist1a.cfm
3.FEMA/source/FEMA
CITRONELLYLPROPIONATE
http://www.femaflavor.org/flavor/library/citronellylpropionatehttp://www.femaflavor.org/flavor/library/citronellylpropionate
4.Flavor&ExtractManufacturersAssociationFEMA/source/Flavor&Extract
ManufacturersAssociationFEMA
CITRONELLYLPROPIONATE
http://www.femaflavor.org/flavor/library/citronellylpropionatehttp://www.femaflavor.org/flavor/library/citronellylpropionate
5.FAO/WHOJECFADatabase/source/FAO/WHOJECFADatabase
CITRONELLYLPROPIONATE
http://apps.who.int/foodadditivescontaminantsjecfadatabase/chemical.aspx?chemID=4665http://apps.who.int/foodadditives
contaminantsjecfadatabase/chemical.aspx?chemID=4665
6.FAO/WHOFoodAdditiveEvaluationsJECFA/source/FAO/WHOFoodAdditive
EvaluationsJECFA
CITRONELLYLPROPIONATE
http://apps.who.int/foodadditivescontaminantsjecfadatabase/chemical.aspx?chemID=4665http://apps.who.int/foodadditives
contaminantsjecfadatabase/chemical.aspx?chemID=4665
7.PubChem
DatadepositedinorcomputedbyPubChem
https://pubchem.ncbi.nlm.nih.govhttps://pubchem.ncbi.nlm.nih.gov
8.WIPO/source/WIPO
InternationalPatentClassification2014
http://www.wipo.int/classifications/ipc/http://www.wipo.int/classifications/ipc/
https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top
17/17