Acrolein
PubChem CID: 7847
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| Compound Synonyms | ACROLEIN, Acrylaldehyde, 2-Propenal, 107-02-8, Propenal, Acrylic aldehyde, prop-2-enal, Allyl aldehyde, Ethylene aldehyde, Aqualin, Magnacide H, Acraldehyde, Slimicide, 2-Propen-1-one, Aqualine, Crolean, Prop-2-en-1-al, Magnacide, Biocide, Acrylaldehyd, Acroleina, Acroleine, Akrolein, Akroleina, Papite, Aldeide acrilica, Aldehyde acrylique, Acraldehydeacroleina, NSC 8819, Rcra waste number P003, Propenaldehyde, trans-Acrolein, Caswell No. 009, Magnacide B, Aldehyde, Allyl, Aldehyde, Acrylic, Aldehyde, Ethylene, Magnacide H and B, CCRIS 3278, HSDB 177, Acrolein (stabilized with hydroquinone), UN 1092, CHEBI:15368, 2-Propenaldehyde, EINECS 203-453-4, UNII-7864XYD3JJ, EPA Pesticide Chemical Code 000701, 7864XYD3JJ, DTXSID5020023, AI3-24160, CH2=CHCHO, NSC-8819, CHEMBL721, DTXCID8023, EC 203-453-4, ACROLEIN (IARC), ACROLEIN [IARC], ACROLEIN (MART.), ACROLEIN [MART.], Akrolein [Czech], Propenal [Czech], Acrolein, analytical standard, Akroleina [Polish], Acroleina [Italian], Acrylaldehyd [German], 2 Propenal, Acroleine [Dutch, French], Aldeide acrilica [Italian], Propadien-1-ol, Aldehyde acrylique [French], Acrolein, inhibited, Propenal, inhibited, Acraldehydeacroleina [Italian], Acrolein Solution in Acetonitrile, 1000ug/mL, UN1092, RCRA waste no. P003, Acrylic aldehyde, inhibited, allol, Acrylehyde, Allylaldehyde, Acrehyde, Acrylehyd, Aerolein, Acrolein Monomer, 2-propen-1-al, prop-2-en-1-one, 81788-96-7, ACROLEIN [HSDB], ACROLEIN [MI], Epitope ID:143621, WLN: VH1U1, Acroleine(DUTCH, FRENCH), trans-Acrolein Formylethylene, GTPL2418, DTXSID50526220, NSC8819, Acrolein 5000 microg/mL in Water, BCP07056, STR00291, Acrolein 100 microg/mL in Acetone, Tox21_200984, BDBM50010912, Acrolein 1000 microg/mL in Methanol, Acrolein 5000 microg/mL in Methanol, AKOS000120766, Acrolein, 96%, stab with hydroquinone, MSK001672-1000A, NCGC00091484-01, NCGC00091484-02, NCGC00258537-01, BP-14004, CAS-107-02-8, Acrolein, inhibited [UN1092] [Poison], DB-026460, 1ST001672-1000A, A0137, NS00009782, C01471, InChI=1/C3H4O/c1-2-3-4/h2-3H,1H, A801558, Q342790, Acrolein, contains hydroquinone as stabilizer, 90%, Acrolein Solution, 5000 microg/mL in Methanol, Second Source, Acrolein, stabilized with 3 wt% water, 1000ppm hydroquinone, stored over Copper, 203-453-4 |
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| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 4.0 |
| Description | Present in fruit aromas, black tea, carrot, cooked potato, cheeses, white wine, hydrolyzed soy protein, turkey, pork, beef fat and other foods. It is used as an etherification agent in the preparation of modified food starches. Herbicide and algicide used in water treatment. Production by microorganisms, e.g. Clostridium perfringens. 2-Propenal is found in many foods, some of which are napa cabbage, sacred lotus, devilfish, and garlic. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 30.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51647, O75762, P16473, P00352, P37231, Q16236, P04406, P23977 |
| Iupac Name | prop-2-enal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Target Id | NPT346, NPT210, NPT94 |
| Xlogp | 0.0 |
| Superclass | Organooxygen compounds |
| Subclass | Alpha,beta-unsaturated carbonyl compounds |
| Molecular Formula | C3H4O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGINCPLSRVDWNT-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | 0.754 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.234 |
| Synonyms | 2 Propenal, 2-Propen-1-one, 2-Propenaldehyde, Acquinite, Acraldehyde, Acrolein, Acrolein, BSI, WSSA, Acroleina, Acroleine, Acrylaldehyde, Acrylic aldehyde, Aldehyde acrylique, Aldehyde, acrylic, Aldehyde, allyl, Aldehyde, ethylene, Allyl aldehyde, Aqualin, Aqualine, Biocide, CH2=CHCHO, Crolean, Ethylene aldehyde, Formylethylene, Magnacide, Magnacide H, Magnacide H and b, Papite, Polyacrolein, Prop-2-en-1-al, Prop-2-enal, Propenal, Propenaldehyde, Propylene aldehyde, Slimicide, trans-Acrolein formylethylene, 2-Propenal, CH2=chcho |
| Substituent Name | Enal, Hydrocarbon derivative, Short-chain aldehyde, Aldehyde, Aliphatic acyclic compound |
| Compound Name | Acrolein |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 56.0262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 56.0262 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 56.06 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.11529679999999998 |
| Inchi | InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 |
| Smiles | C=CC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Enals |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all