(R)-3,7-Dimethyloct-6-enyl acetate
PubChem CID: 6708682
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| Compound Synonyms | 20425-54-1, Citronellol acetate, (R)-, (R)-3,7-Dimethyloct-6-enyl acetate, [(3R)-3,7-dimethyloct-6-enyl] acetate, 6-Octen-1-ol, 3,7-dimethyl-, acetate, (R)-, 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-, 9X45FJL446, (R)-3,7-Dimethyloct-6-en-1-yl acetate, acetic acid (r)-3,7-dimethyloct-6-enyl ester, (3R)-3,7-DIMETHYLOCT-6-EN-1-YL ACETATE, UNII-9X45FJL446, EINECS 243-812-2, Spectrum_001183, starbld0014415, SpecPlus_000447, (R)-citronellol acetate, AI3-00205, Spectrum2_000692, Spectrum3_001344, Spectrum4_001874, Spectrum5_000468, (+)-R-Citronellol acetate, BSPBio_003127, KBioGR_002371, KBioSS_001663, SPECTRUM310030, (+)-beta-Citronellol acetate, DivK1c_006543, SPBio_000843, KBio1_001487, KBio2_001663, KBio2_004231, KBio2_006799, KBio3_002347, JOZKFWLRHCDGJA-LLVKDONJSA-N, DTXSID501253609, (R)-(+)-beta-Citronellol acetate, CCG-38527, LMFA07010812, (R)-(+)-CITRONELLYL ACETATE, AKOS040751199, SDCCGMLS-0066592.P001, NCGC00178253-01, 3,7-Dimethyl-acetate(R)-6-Octen-1-ol, FEMA NO. 2311, (+)-, DB-310280, NS00084486, (3R)-3,7-DIMETHYL-6-OCTENYL ACETATE, 6-Octen-1-ol, 3,7-dimethyl-, acetate, (3R)-, SR-05000002440, SR-05000002440-1, Q27273336, 6-OCTEN-1-OL, 3,7-DIMETHYL-, ACETATE, (R)-(+)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | It is used as a food additive |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3R)-3,7-dimethyloct-6-enyl] acetate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOZKFWLRHCDGJA-LLVKDONJSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.702 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.852 |
| Synonyms | (+)-beta-Citronellol acetate, (+)-R-Citronellol acetate, (R)-(+)-beta-Citronellol acetate, (R)-3,7-Dimethyloct-6-enyl acetate, 3,7-Dimethyl-acetate(R)-6-octen-1-ol, 6-Octen-1-ol, 3,7-dimethyl-, acetate, (R)-, Citronellyl acetic acid, R)-(+)-Citronellol acetate, (R)-(+)-Citronellyl acetate, (R)-Citronellol acetate, (±)-Citronellyl acetate, 1-Acetoxy-3,7-dimethyloct-6-ene, 3,7-Dimethyl-6-octen-1-yl acetate, 8-Acetoxy-2,6-dimethyl-2-octene, Cephrol acetate, Citronellyl acetate, dl-Citronellol acetate, beta-Citronellol acetate, β-Citronellol acetate, beta-Citronellyl acetate, β-Citronellyl acetate |
| Compound Name | (R)-3,7-Dimethyloct-6-enyl 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -3.4298972 |
| 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/t11-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)CCOC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty alcohol esters |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients