Isobutyl Cinnamate
PubChem CID: 778574
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| Compound Synonyms | Isobutyl cinnamate, 122-67-8, Labdanol, 2-Methylpropyl cinnamate, CINNAMIC ACID, ISOBUTYL ESTER, Isobutyl 3-phenylpropenoate, FEMA No. 2193, 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester, 2-Methylpropyl 3-phenylpropenoate, Isobutyl beta-phenylacrylate, 2-Methylpropyl beta-phenylacrylate, 4NCI0MR7KP, EINECS 204-564-0, 2-Methylpropyl 3-phenyl-2-propenoate, NSC 404181, 2-methylpropyl (E)-3-phenylprop-2-enoate, AI3-02384, Isobutyl 3-phenylacrylate, NSC-404181, ISOBUTYL CINNAMATE [FCC], Isobutyl cinammate, ISOBUTYL CINNAMATE [FHFI], 2-methylpropyl (2E)-3-phenylprop-2-enoate, MFCD00038289, 31416-74-7, iso-Butyl cinnamate, UNII-4NCI0MR7KP, DTXSID2047646, isobutylcinnamat, E-Isobutylcinnamate, E-Isobutyl cinnamate, 2-methylpropyl (2Z)-3-phenylprop-2-enoate, Isobutyl cinnamate, >=98%, SCHEMBL868714, CHEMBL2286136, DTXCID0027646, WLN: 1Y1&1OV1U1R, CHEBI:192920, HMS1577E01, Tox21_302557, AC7839, NSC404181, STK204833, AKOS005415735, AKOS025310762, CS-W015404, Isobutyl cinnamate, >=98%, FCC, FG, NCGC00256819-01, BS-14632, CAS-122-67-8, Isobutyl (2E)-3-phenyl-2-propenoate #, LS-14218, NS00012675, Q27260243, 204-564-0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C13H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQZUZPKOFSOVET-CMDGGOBGSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.948 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.881 |
| Compound Name | Isobutyl Cinnamate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5609678 |
| Inchi | InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+ |
| Smiles | CC(C)COC(=O)/C=C/C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all