alpha-Terpinyl butyrate
PubChem CID: 578423
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| Compound Synonyms | Terpinyl butyrate, 2153-28-8, alpha-Terpinyl butyrate, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate, Butanoic acid, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester, .alpha.-Terpinyl butyrate, alpha-Terpineol butanoate, Butyric acid, p-menth-1-en-8-yl ester, Terpinyl n-butyrate, P-Menth-1-en-8-yl butyrate, L94B6AU40N, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butyrate, DTXSID30862850, EINECS 218-445-6, 4-Terpinenyl ester of n-butanoic acid, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butyrate, FEMA NO. 3049, .ALPHA.-, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butanoate, (+/-)-.ALPHA.-TERPINYL BUTYRATE, Terpinylbutyrat, trans-.beta.-Terpinyl butanoate, a-Terpineol butanoate, alpha -terpinyl butyrate, UNII-L94B6AU40N, FEMA No. 3049, SCHEMBL3504597, CHEMBL4159021, TERPINYL BUTYRATE [FHFI], FEMA 3049, DTXCID10811563, CHEBI:171778, 38LE05T23D, FEMA NO. 3049, ALPHA-, Butanoic acid,1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester, CYCLOHEXANOL, 1-ETHYL-,ACETATE, (+/-)-ALPHA-TERPINYL BUTYRATE, alpha -terpinyl ester of N-butanoic acid, BS-32139, .alpha.-Terpinyl ester of n-butanoic acid, DB-326139, CS-0206229, NS00012918, .ALPHA.-TERPINYL BUTYRATE, (+/-)-, 2-(4-methylcyclohex-3-en-1-yl)propan-2-ylbutyrate, Q27282860, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butyrate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Flavouring agent |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C14H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWKWNIYBQLKBMQ-UHFFFAOYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.003 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.275 |
| Synonyms | &alpha, -Terpinyl butyrate, &alpha, -Terpinyl ester of n-butanoic acid, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butanoate, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butyrate, 4-Terpinenyl ester of n-butanoic acid, a-Terpineol butanoate, alpha -Terpinyl butyrate, alpha -Terpinyl ester OF N-butanoic acid, alpha-Terpinyl butanoate, alpha-Terpinyl butyrate, Butyric acid, p-menth-1-en-8-yl ester, FEMA 3049, p-Menth-1-en-8-yl butyrate, Terpinyl butyrate, Terpinyl n-butyrate |
| Compound Name | alpha-Terpinyl butyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9186327999999992 |
| Inchi | InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3 |
| Smiles | CCCC(=O)OC(C)(C)C1CCC(=CC1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients