Benzylideneacetone
PubChem CID: 637759
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| Compound Synonyms | Benzylideneacetone, Benzalacetone, 1896-62-4, 122-57-6, (E)-4-phenylbut-3-en-2-one, 4-Phenylbut-3-en-2-one, Methyl styryl ketone, 4-PHENYL-3-BUTEN-2-ONE, Acetocinnamone, trans-4-Phenyl-3-buten-2-one, (E)-4-Phenyl-3-buten-2-one, trans-Benzylideneacetone, Benzylidene acetone, trans-Benzalacetone, Styryl methyl ketone, Methyl trans-styryl ketone, Benzalaceton, 3-Buten-2-one, 4-phenyl-, 4-Phenylbutenone, Benzilideneacetone, Benzilidene acetone, 2-Phenylvinyl methyl ketone, TPBO, trans-Benzylidenacetone, Methyl 2-phenylvinyl ketone, 3-Buten-2-one, 4-phenyl-, (3E)-, trans-4-Phenyl-3-butene-2-one, Methyl beta-styryl ketone, Ketone, methyl styryl, trans-4-Phenylbut-3-en-2-one, 4-Phenyl-3-butene-2-one, (3E)-4-phenylbut-3-en-2-one, 3-BUTEN-2-ONE, 4-PHENYL-, (E)-, (3E)-4-Phenyl-3-buten-2-one, Benzalaceton [German], FEMA No. 2881, NSC 5605, BENZ, Methyl styryl acetone, 1-Buten-3-one-1-phenyl, Methyl .beta.-styryl ketone, ghl.PD_Mitscher_leg0.147, B03X40BMT5, DTXSID1031626, CHEBI:78399, CHEBI:217301, (3E)-4-Phenylbut-3-en-2-one (Benzalacetone), (E)-4-Phenyl-but-3-en-2-one, benzalacetone-d4, 4-Phenyl-but-3-en-2-one, NSC-5605, Benzalaceton (german), DTXCID305662, fema 2881, CAS-122-57-6, Benzylidene acetone (natural), CCRIS 5319, t-PBO, EINECS 204-555-1, EINECS 217-587-6, DTXSID4025662, BRN 0742046, BRN 0742047, UNII-B03X40BMT5, benzylidenacetone, AI3-00944, AI3-52291, benzylideneacetone, (E)-isomer, benzylideneacetone, (Z)-isomer, trans-Benzylideneacetone, Benzalacetone, trans-4-phenyl-but-3-en-2-one, (E)-1-Buten-3-one, 1-phenyl, (3E)-4-Phenylbut-3-en-2-one, Warfarin Sodium Imp. C (EP), Benzalacetone, Warfarin Sodium Impurity C, Warfarin Impurity C, MFCD00008779, cinnamyl methyl ketone, Epitope ID:120383, 1-Phenyl-1-buten-3-one, EC 204-555-1, Methyl beta -STYRYL ketone, SCHEMBL76632, Benzylideneacetone (Standard), 2-07-00-00287 (Beilstein Handbook Reference), 4-07-00-01003 (Beilstein Handbook Reference), E-4-phenyl-3-buten-2-one, MLS002454416, CHEMBL73639, SCHEMBL312972, WLN: 1V1U1R, BENZYLIDENEACETONE [MI], DTXCID9011626, 4-Phenyl-(E)-3-Buten-2-one, BENZYLIDENEACETONE, (E)-, Benzylideneacetone, >=98%, FG, NSC5605, Benzalacetone, analytical standard, HMS2268K18, 4-Phenyl-3-buten-2-one, 99%, HY-W012595R, BENZALACETONE [USP IMPURITY], Tox21_201502, Tox21_301598, Tox21_303222, s9478, STK803195, AKOS000119902, CS-W013311, DS-4780, FP26918, HY-W012595, 4-PHENYL-3-BUTEN-2-ONE, TRANS, NCGC00091356-01, NCGC00091356-02, NCGC00255323-01, NCGC00257166-01, NCGC00259053-01, 4-PHENYL-3-BUTEN-2-ONE [FHFI], LS-13761, SMR001252234, CAS-1896-62-4, trans-4-Phenyl-3-buten-2-one, >=99%, DB-003136, NS00003742, P0163, EN300-18891, D70186, D70528, EN300-366968, WARFARIN SODIUM IMPURITY C [EP IMPURITY], A813340, Q4380955, 3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE, 3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE, F0001-0357, Z2582847786, 4-Phenyl-2-butenone, Methyl styryl ketone, Acetocinnamone, Benzalacetone, InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Flavouring ingredient. Present in hydrolysed soy protein |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199, n.a., Q9NUW8, P06280, Q96QE3, P83916, P04150, P63092, B5U2Z5, Q16236, P04792 |
| Iupac Name | (E)-4-phenylbut-3-en-2-one |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Target Id | NPT50, NPT501 |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Styrenes |
| Molecular Formula | C10H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWHOZHOGCMHOBV-BQYQJAHWSA-N |
| Fcsp3 | 0.1 |
| Logs | -2.533 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.053 |
| Synonyms | (3E)-4-Phenyl-3-buten-2-one, (3E)-4-phenylbut-3-en-2-one, (E)-4-Phenyl-3-buten-2-one, 1-Buten-3-one-1-phenyl, 2-Phenylvinyl methyl ketone, 3-Buten-2-one, 4-phenyl-, 3-Buten-2-one, 4-phenyl-, (E)-, 3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE, 4-Phenyl-(e)-3-buten-2-one, 4-Phenyl-3-buten-2-one, 4-Phenyl-3-butene-2-one, 4-Phenylbut-3-en-2-one, 4-Phenylbutenone, Acetocinnamone, Benzalaceton, Benzalaceton (german), Benzalacetone, Benzilidene acetone, Benzilideneacetone, Benzylidene acetone, Benzylideneacetone, Benzylideneacetone, (e)-isomer, Benzylideneacetone, (z)-isomer, FEMA 2881, ghl.PD_Mitscher_leg0.147, Ketone, methyl STYRYL, Methyl &beta, -STYRYL ketone, Methyl 2-phenylvinyl ketone, Methyl beta -styryl ketone, Methyl beta-STYRYL ketone, Methyl STYRYL acetone, Methyl styryl ketone, Methyl trans-STYRYL ketone, STYRYL methyl ketone, T-pbo, TPBO, trans-4-Phenyl-3-buten-2-one, trans-4-Phenyl-3-butene-2-one, trans-4-Phenylbut-3-en-2-one, Trans-benzalacetone, Trans-benzylidenacetone, Trans-benzylideneacetone, Methyl trans-styryl ketone, trans-Benzalacetone, (3E)-4-Phenylbut-3-en-2-one, (e)-4-Phenyl-3-buten-2-one, 3-BUTEN,2-one,4-phenyl (trans) benzalacetone, Benzylideneacetone, (Z)-isomer, Ghl.PD_Mitscher_leg0.147, Ketone, methyl styryl, Methyl beta-styryl ketone, Methyl styryl acetone, T-Pbo, trans-Benzylidenacetone, trans-Benzylideneacetone |
| Substituent Name | Cinnamic acid or derivatives, Styrene, Benzenoid, Monocyclic benzene moiety, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | Benzylideneacetone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 146.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.3221081636363636 |
| Inchi | InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+ |
| Smiles | CC(=O)/C=C/C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Styrenes |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Balcalensis (Plant) Rel Props:Source_db:npass_chem_all