Citronellyl acetate
PubChem CID: 9017
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| Compound Synonyms | Citronellyl acetate, 150-84-5, Citronellol acetate, 3,7-Dimethyloct-6-en-1-yl acetate, 3,7-dimethyloct-6-enyl acetate, 3,7-Dimethyl-6-octen-1-yl acetate, Acetic acid, citronellyl ester, 1-Acetoxy-3,7-dimethyloct-6-ene, Citronellyl ethanoate, 3,7-Dimethyl-6-octen-1-ol acetate, 6-Octen-1-ol, 3,7-dimethyl-, 1-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, EINECS 205-775-0, EINECS 266-837-0, (+/-)-Citronellyl acetate, IZ420RT3OY, BRN 1723886, 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, (+/-)-, 67650-82-2, MFCD00015039, Cephreine, Cephrol acetate, CitronellyI acetate, DL-Citronellol acetate, .beta.-Citronellol, acetate, SCHEMBL157075, Citronellyl acetate (Standard), HY-N7144AR, CHEMBL1453648, DTXCID5030294, 3,7-Dimethyl-6-octenyl acetate, FEMA 2311, HY-N7144A, CITRONELLYL ACETATE [FCC], NSC4893, WLN: 1Y1&U3Y1&WOV1, CITRONELLYL ACETATE [FHFI], BDBM50037054, s5827, 2-Octen-8-ol,6-dimethyl-, acetate, 6-Octen-1-ol,7-dimethyl-, acetate, AKOS015899521, FC32109, LMPR0102010015, Citronellyl acetate, analytical standard, Citronellyl acetate, >=95%, FCC, FG, NCGC00095623-01, 1ST40227, AS-63841, Acetic acid,7-dimethyl-6-octen-1-yl ester, DB-043064, CS-0099257, NS00002234, D89326, Q27138814, 3,7-Dimethyl-6-octen-1-yl acetate, Citronellyl acetate, 205-775-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCCCC=CC)C)))))CCOC=O)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. Constituent of citronella oil, orange juice, lemon juice and peel, grapefruit peel, swangi (Citrus hystrix), ginger, tarragon, myrtle leaf, West Indian lemongrass oil and beer. (±)-Citronellyl acetate is found in many foods, some of which are herbs and spices, carrot, wild carrot, and blackcurrant. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16050, O75762, Q6RI86, Q8R455, Q8NER1 |
| Iupac Name | 3,7-dimethyloct-6-enyl acetate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT792 |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOZKFWLRHCDGJA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.825 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.607 |
| Synonyms | (+/-)-citronellyl acetate, (±)-Citronellyl acetate, 1-Acetoxy-3,7-dimethyloct-6-ene, 2-Octen-8-ol, 2,6-dimethyl-, acetate, 3,7-Dimethyl-6-octen-1-ol acetate, 3,7-Dimethyl-6-octen-1-yl acetate, 3,7-Dimethyl-6-octen-1-yl ethanoate, 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, 6-Octen-1-ol, 3,7-dimethyl-, acetate, 6-Octen-l-ol, 3,7-dimethyl-, acetate, Acetic acid, 3,7-dimethyl-6-octen-1-yl ester, Acetic acid, citronellyl ester, beta-Citronellol acetate, beta-Citronellyl acetate, Cephrol acetate, DL-Citronellol acetate, FEMA 2311, b-Citronellol acetate, b-Citronellol acetic acid, beta-Citronellol acetic acid, Β-citronellol acetate, Β-citronellol acetic acid, b-Citronellyl acetate, b-Citronellyl acetic acid, beta-Citronellyl acetic acid, Β-citronellyl acetate, Β-citronellyl acetic acid, 3,7-Dimethyl-6-octen-1-yl acetic acid, (±)-citronellyl acetic acid, 6-Octen-L-ol, 3,7-dimethyl-, acetate, Citronellyl acetic acid, Citronellyl acetate, (S)-isomer, citronellol acetate, citronelly acetate, citronelly1 acetate, citronellyl acetate, citronellyl acetate, citronellyl acetate*, citronellyl-acetate, citronellylacetate, citronely1 acetate, citronelyl acetate |
| Substituent Name | Fatty alcohol ester, Monoterpenoid, Acyclic monoterpenoid, Acetate salt, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Citronellyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4298971999999996 |
| 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 |
| Smiles | CC(CCC=C(C)C)CCOC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Minthostachys Mollis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1262 - 115. Outgoing r'ship
FOUND_INto/from Morina Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.703500 - 116. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 117. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:fooddb_chem_all - 118. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700498 - 119. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12797753 - 120. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 121. Outgoing r'ship
FOUND_INto/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699894 - 122. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t - 123. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699894 - 124. Outgoing r'ship
FOUND_INto/from Ocimum Kilimandscharicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.942808 - 125. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1108 - 126. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Reference:ISBN:9770972795006 - 127. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699210 - 128. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252 - 129. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1331 - 130. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700867 - 131. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643417 - 132. Outgoing r'ship
FOUND_INto/from Pelargonium Roseum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643909 - 133. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.990 - 134. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 135. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 136. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 137. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060406 - 138. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643386 - 139. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788185042114 - 140. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730020402 - 141. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2019.1580225 - 142. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 143. Outgoing r'ship
FOUND_INto/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405 - 144. Outgoing r'ship
FOUND_INto/from Rosa Centifolia (Plant) Rel Props:Reference:ISBN:9788183602525 - 145. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1099120 - 146. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t - 147. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554252 - 148. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700813 - 149. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 150. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699290 - 151. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699210 - 152. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596 - 153. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643696 - 154. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4 - 155. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698753 - 156. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 157. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381 - 158. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 159. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 160. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 161. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 162. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 163. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1940