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8/1/2016

Citronellylpropionate|C13H24O2PubChem

NIH

U.S.NationalLibraryofMedicine

NationalCenterforBiotechnologyInformation

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CHEMISTRY

SearchCompounds

D AT A B A S E

CompoundSummaryforCID8834

PUBCHEM COMPOUND CITRONELLYLPROPIONATE

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

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Contents
12DStructure
23DConformer
3NamesandIdentifiers
4ChemicalandPhysicalProperties
5RelatedRecords
6ChemicalVendors
7FoodAdditivesandIngredients
8Literature
9Patents
10BiologicalTestResults
11Classification
12InformationSources

https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top

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1 2DStructure
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fromPubChem

https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top

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2 3DConformer
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fromPubChem

https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top

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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

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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

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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

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m/zTopPeak

81

m/z2ndHighest

69

m/z3rdHighest

41

Thumbnail

fromNIST

https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top

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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

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5.4 EntrezCrosslinks
PubMed

1record
fromPubChem

https://pubchem.ncbi.nlm.nih.gov/compound/Citronellyl_propionate#section=Top

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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

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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

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8 Literature

8.1 DepositorProvidedPubMedCitations

Refine/Analyze

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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

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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

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10 BiologicalTestResults

10.1 BioAssayResults

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1to10of105

3 ... 11

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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

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11 Classification

11.1 Ontologies

11.1.1 WIPOIPC

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1to10of389

3 ... 39

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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

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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

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