Citronellyl acetate

Details

• Internal ID: 2f0a7735-fad9-47c2-b7ab-7fd327342e61
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3,7-dimethyloct-6-enyl acetate
• SMILES (Canonical): CC(CCC=C(C)C)CCOC(=O)C
• SMILES (Isomeric): CC(CCC=C(C)C)CCOC(=O)C
• InChI: InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
• InChI Key: JOZKFWLRHCDGJA-UHFFFAOYSA-N
• Popularity: 338 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80

Synonyms

• 150-84-5
• Citronellol acetate
• 3,7-Dimethyloct-6-en-1-yl acetate
• 3,7-Dimethyl-6-octen-1-yl acetate
• Acetic acid, citronellyl ester
• 1-Acetoxy-3,7-dimethyloct-6-ene
• 3,7-dimethyloct-6-enyl acetate
• Citronellyl ethanoate
• 3,7-Dimethyl-6-octen-1-ol acetate
• 2-Octen-8-ol, 2,6-dimethyl-, acetate
• 6-Octen-1-ol, 3,7-dimethyl-, acetate
• FEMA No. 2311
• NSC 4893
• Ctronellyl acetate (natural)
• 3,7-Dimethyl-6-octen-1-yl ethanoate
• Acetic acid, 3,7-dimethyl-6-octen-1-yl ester
• UNII-IZ420RT3OY
• 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate
• EINECS 205-775-0
• EINECS 266-837-0
• (+/-)-Citronellyl acetate
• IZ420RT3OY
• BRN 1723886
• FEMA No. 2981
• CHEBI:70478
• AI3-02039
• beta-citronellol acetate
• beta-Citronellyl acetate
• NSC-4893
• .beta.-Citronellyl acetate
• (1)-3,7-Dimethyloct-6-enyl acetate
• 6-Octen-l-ol, 3,7-dimethyl-, acetate
• DTXSID5051739
• EC 205-775-0
• 1-02-00-00065 (Beilstein Handbook Reference)
• CITRONELLYL ACETATE, (+/-)-
• b-citronellyl acetate
• 67650-82-2
• Cephreine
• Cephrol acetate
• Citronellylacetate
• Citronellyl Extra
• CitronellyI acetate
• ?Citronellyl acetate
• MFCD00015039
• DL-Citronellol acetate
• Acetic acid citronellyl
• .beta.-Citronellol, acetate
• CITRONELLYL ACETATE BRI
• SCHEMBL157075
• CHEMBL1453648
• DTXCID5030294
• 3,7-Dimethyl-6-octenyl acetate
• FEMA 2311
• HY-N7144A
• CITRONELLYL ACETATE [FCC]
• NSC4893
• WLN: 1Y1&U3Y1&WOV1
• CITRONELLYL ACETATE [FHFI]
• CITRONELLYL ACETATE [INCI]
• 3,7-dimethyl-6-octen-1yl acetate
• BDBM50037054
• s5827
• 2-Octen-8-ol,6-dimethyl-, acetate
• 6-Octen-1-ol,7-dimethyl-, acetate
• AKOS015899521
• LMPR0102010015
• LS-2636
• (+-)-3,7-dimethyloct-6-enyl acetate
• Citronellyl acetate, analytical standard
• Citronellyl acetate, >=95%, FCC, FG
• NCGC00095623-01
• AS-63841
• acetic acid 3,7-dimethyl-6-octenyl ester
• 6-octen-1-ol, 3,7-dimetil-, 1-acetato
• Acetic acid,7-dimethyl-6-octen-1-yl ester
• CS-0099257
• FT-0623967
• D89326
• A884131
• Q-200868
• Q27138814
• 3,7-Dimethyl-6-octen-1-yl acetate;Citronellyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	10000 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.00%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.31%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.30%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.80%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.39%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	83.29%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.66%	89.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%

Plants that contains it

• Agathosma betulina
• Alpinia galanga
• Alpinia latilabris
• Artemisia capillaris
• Artemisia scoparia
• Boswellia sacra
• Bupleurum fruticosum
• Cinnamomum sieboldii
• Citrus × aurantium
• Citrus deliciosa
• Citrus hystrix
• Citrus medica
• Corymbia citriodora
• Cryptocarya agathophylla
• Cryptomeria japonica
• Curcuma kwangsiensis
• Curcuma longa
• Curcuma phaeocaulis
• Curcuma wenyujin
• Cymbopogon flexuosus
• Cymbopogon winterianus
• Daphne odora
• Elsholtzia ciliata
• Helichrysum italicum
• Heteranthemis viscidi-hirta
• Inula helenium
• Juniperus taxifolia
• Lavandula angustifolia
• Lepechinia chamaedryoides
• Leptospermum scoparium
• Lippia multiflora
• Mentha arvensis
• Mentha canadensis
• Micromeria biflora
• Mikania cordifolia
• Mosla chinensis
• Myrtus communis
• Ophrys × arachnitiformis
• Paeonia lactiflora
• Pelargonium quercifolium
• Pistacia vera
• Pittosporum balfourii
• Rosa centifolia
• Rosa gallica
• Rosa rugosa
• Schisandra chinensis
• Spondias mombin
• Vitex agnus-castus
• Vitis vinifera
• Zanthoxylum bungeanum
• Zanthoxylum gilletii
• Zanthoxylum schinifolium
• Zea mays
• Zingiber officinale

Cross-Links

• PubChem: 9017
• NPASS: NPC289388
• ChEMBL: CHEMBL1453648
• LOTUS: LTS0049511
• wikiData: Q27138814