Linalyl benzoate
PubChem CID: 31353
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Linalyl benzoate, 126-64-7, Linalool, benzoate, Linalol benzoate, Benzoic acid linalool ester, 3,7-dimethylocta-1,6-dien-3-yl benzoate, BENZOIC ACID, LINALYL ESTER, FEMA No. 2638, 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate, 3,7-Dimethyl-1,6-octadien-3-yl benzoate, 1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate, EINECS 204-796-2, 2ADP7IT9Y3, NSC 71926, 4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoate, DTXSID2047191, AI3-24279, NSC-71926, LINALYL BENZOATE [FCC], LINALYL BENZOATE [FHFI], DTXCID0027191, Linalylbenzoate, 3,7-DIMETHYL-1,6-OCTADIEN-3-OL BENZOATE, UNII-2ADP7IT9Y3, (RS)-linalyl benzoate, Linalyl benzoate, >=95%, 3,6-octadien-3-yl benzoate, SCHEMBL309150, 1, 3,7-dimethyl-, benzoate, LINALYL BENZOATE [INCI], CHEMBL3185292, FEMA 2638, CHEBI:172501, NSC71926, Tox21_302668, MFCD00048302, WLN: 1Y1&U3X1&1U1&OVR, AKOS025294242, NCGC00256750-01, CAS-126-64-7, DB-007616, 3,7-Dimethyl-1, 6-octadien-3-yl benzoate, NS00012791, 4-Hexen-1-ol,5-dimethyl-1-vinyl-, benzoate, 1,6-Octadien-3-ol,3,7-dimethyl-,3-benzoate, G84026, 1, 6-Octadien-3-ol, 3,7-dimethyl-, benzoate, Q27254478, 204-796-2 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Description | Found in ylang-ylang and tuberose essential oils and mushrooms. It is used in perfumery and food flavouring. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P19838, P05412 |
| Iupac Name | 3,7-dimethylocta-1,6-dien-3-yl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTJXBZZBBNNTOV-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -5.008 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 4.36 |
| Synonyms | 1, 6-Octadien-3-ol, 3,7-dimethyl-, benzoate, 1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate, 1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate, 3,7-Dimethyl-1, 6-octadien-3-yl benzoate, 3,7-Dimethyl-1,6-octadien-3-yl benzoate, 4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoate, Benzoic acid linalool ester, Benzoic acid, linalyl ester, FEMA 2638, Linalol benzoate, Linalool, benzoate, Linalyl benzoate |
| Compound Name | Linalyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.735222410526316 |
| Inchi | InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3 |
| Smiles | CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all