Acetal
PubChem CID: 7765
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| Compound Synonyms | Acetal, 1,1-DIETHOXYETHANE, 105-57-7, Acetaldehyde diethyl acetal, Diethyl acetal, Diethylacetal, Diaethylacetal, Acetale, Ethane, 1,1-diethoxy-, Ethylidene diethyl ether, Acetal diethylique, Acetaal, 1,1-Dietossietano, 1,1-Diethoxy-ethaan, 1,1-Diaethoxy-aethan, Acetaldehyde, diethyl acetal, Ethylidenediethyl ether, Acetaal [Dutch], Acetal (natural), Acetaldehyde ethyl acetal, Acetale [Italian], USAF DO-45, Diaethylacetal [German], acetaldehyde diethylacetal, FEMA No. 2002, Acetal diethylique [French], NSC 7624, 1,1-diethoxy-ethane, 1,1-Dietossietano [Italian], 1,1-Diethoxy-ethaan [Dutch], 1,1-Diaethoxy-aethan [German], HSDB 1635, Capsicum annuum l, EINECS 203-310-6, UN1088, 1,1-Diethoxyacetal, BRN 1098310, 5G14F9E2HB, DTXSID6030607, Ethanal diethyl acetal, Diethoxy-1,1-ethane, AI3-24135, Ethylidine diethyl ether, ACETAL [FHFI], ACETAL [HSDB], NSC-7624, ACETAL [MI], CH3CH(OC2H5)2, DTXCID4010607, NSC7624, Acetal (Acetaldehyde diethyl acetal), Ethane, diethoxy-, NCGC00091076-01, ACETALDEHYDE DIETHYL ACETAL [FCC], ACETAAL (DUTCH), ACETALE (ITALIAN), DIAETHYLACETAL (GERMAN), ACETAL DIETHYLIQUE (FRENCH), 1,1-DIETOSSIETANO (ITALIAN), 1,1-DIETHOXY-ETHAAN (DUTCH), 1,1-DIAETHOXY-AETHAN (GERMAN), CAS-105-57-7, MFCD00009243, UNII-5G14F9E2HB, Acetals, diethoxy-ethane, Acetal resin, Cadco acetal, Acetron GP, Aceton NS, Delrin AF Blend, 1,1Dietossietano, 1,1Diethoxyethaan, 1,1Diethoxyethane, 1,1Diaethoxyaethan, Acetal (VAN), Delrin 100ST, Delrin 150SA, Delrin 500T, Delrin 550SA, Acetal [UN1088] [Flammable liquid], Delrin 100, Delrin 107, Delrin 500, Delrin 507, Delrin 570, Delrin 900, Diaethylacetal(german), Ethylene diethyl ether, 1, 1-Diethoxyethane, Ethane, 1,1diethoxy, Thermocomp KB-1008, SCHEMBL9459, Acetal, >=98%, FG, AT-20GF, ETHYLIDENE DIETHYLETHER, Delrin 100AF, 500AF, CHEMBL1338583, CHEBI:59769, FEMA 2002, Acetal, natural, FG, >=97%, WLN: 2OY1 & O2, 1, 1-Diaethoxy-aethan(GERMAN), Acetaldehyde diethyl acetal, 99%, CHEBI:179533, Electrafil J-80/CF/10/TF/10, Tox21_111078, Tox21_200274, BBL011492, STL146604, AKOS005721110, FA15803, UN 1088, Acetal [UN1088] [Flammable liquid], NCGC00091076-02, NCGC00257828-01, VS-02960, DB-040634, D0455, NS00011924, EN300-20127, Acetaldehyde diethyl acetal, analytical standard, SBI-0653878.0001, Q410938, SR-01000944353, SR-01000944353-1, Acetaldehyde diethylacetal 100 microg/mL in Acetonitrile, F8880-7267, Z104476998, 203-310-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCOCOCC)))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient used in fruit, rum and whisky flavours. 1,1-Diethoxyethane is found in garden onion. |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 39.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, Q16236, P10145, Q03181 |
| Iupac Name | 1,1-diethoxyethane |
| Prediction Hob | 1.0 |
| Class | Ethers |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT483 |
| Xlogp | 0.8 |
| Superclass | Organooxygen compounds |
| Subclass | Acetals |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHKHKXVYLBGOIT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.945 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 1.123 |
| Synonyms | 1, 1-Diaethoxy-aethan(GERMAN), 1, 1-Diethoxyethane, 1,1-Diaethoxy-aethan, 1,1-Diethoxy-ethaan, 1,1-Diethoxy-ethane, 1,1-Diethoxyacetal, 1,1-Dietossietano, Acetaal, Acetal, Acetal (acetaldehyde diethyl acetal), Acetal (van), Acetal [UN1088] [Flammable liquid], Acetal diethylique, Acetal homopolymer resin, Acetal resin, Acetaldehyde diethyl acetal, Acetaldehyde ethyl acetal, Acetaldehyde, diethyl acetal, Acetale, Aceton NS, Acetron GP, AT-20GF, Cadco acetal, Capsicum annuum l, CH3CH(OC2H5)2, Delrin 100, Delrin 100AF, 500AF, Delrin 100ST, Delrin 107, Delrin 150SA, Delrin 500, Delrin 500T, Delrin 507, Delrin 550SA, Delrin 570, Delrin 900, Delrin af blend, Diaethylacetal, Diaethylacetal(german), Diethoxy-1,1-ethane, Diethoxy-ethane, Diethyl acetal, Diethylacetal, Electrafil J-80/CF/10/TF/10, Ethane, 1,1-diethoxy-, Ethane, 1,1-diethoxy-, homopolymer, Ethane, diethoxy-, Ethylidene diethyl ether, Ethylidenediethyl ether, Ethylidine diethyl ether, FEMA 2002, Polyacetal, Thermocomp KB-1008, cadco Acetal, Capsicum annuum L, Delrin 100af, 500af, Delrin 150Sa, Delrin 550Sa, Electrafil J-80/cf/10/tf/10, 1,1- Diethoxyethane, 1,1-diethoxy-ethane, 1,1-diethoxyethane, 1-1-diethoxy-ethane, acetal, acetaldehyde diethyl acetal, diethyl acetal* |
| Substituent Name | Acetal, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)OC |
| Compound Name | Acetal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 118.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 118.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.8378911999999998 |
| Inchi | InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3 |
| Smiles | CCOC(C)OCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acetals |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 3. Outgoing r'ship
FOUND_INto/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409 - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 5. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 7. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:ISBN:9788172362461 - 11. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all