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Sorbic Acid

PubChem CID: 643460

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Compound Synonyms sorbic acid, 110-44-1, 2,4-Hexadienoic acid, (2E,4E)-hexa-2,4-dienoic acid, 2E,4E-Hexadienoic acid, Hexa-2,4-dienoic acid, Panosorb, Sorbistat, 2-Propenylacrylic acid, Hexadienoic acid, trans,trans-Sorbic acid, (2E,4E)-2,4-Hexadienoic acid, (E,E)-2,4-Hexadienoic acid, 2,4-Hexadienoic acid, (2E,4E)-, 2,4-Hexadienoic acid, (E,E)-, alpha-trans-gamma-trans-Sorbic acid, Preservastat, Kyselina sorbova, (E,E)-Sorbic acid, Crotylidene acetic acid, trans,trans-2,4-Hexadienoic acid, Acetic acid, crotylidene-, Caswell No. 801, (E,E)-1,3-pentadiene-1-carboxylic acid, 22500-92-1, Acetic acid, (2-butenylidene)-, Hexadienoic acid, (E,E), trans-trans-2,4-Hexadienoic acid, (2-Butenylidene)acetic acid, Sorbinsaeure, CCRIS 5748, HSDB 590, Acidum sorbicum, Hexadienic acid, trans,trans-SA, 1,3-Pentadiene-1-carboxylic acid, E 200, EINECS 203-768-7, 1,3-Pentadiene-1-carboxylic acid, (E,E)-, Kyselina 1,3-pentadien-1-karboxylova, (2-butenylidene) acetic acid, C6:2n-2,4, EPA Pesticide Chemical Code 075901, Sorbic acid (NF), Sorbic acid [NF], UNII-X045WJ989B, 2,4-Hexadiensaeure, C6H8O2, FEMA NO. 3921, CHEBI:38358, AI3-14851, INS-200, (E,E)-Sorbic acid, Sorbic acid, X045WJ989B, 5309-56-8, Acid, Hexadienoic, MFCD00002703, NSC-35405, NSC-49103, NSC-50268, (E,E)-SA, DTXSID3021277, CHEBI:35962, EC 203-768-7, 2,4-SA, NCGC00091737-01, .alpha.-trans-.gamma.-trans-Sorbic acid, SORBIC ACID (II), SORBIC ACID [II], SORBIC ACID (MART.), SORBIC ACID [MART.], SORBIC ACID (USP-RS), SORBIC ACID [USP-RS], DTXCID401277, Sorbic Acid [USAN], SORBIC ACID (EP MONOGRAPH), SORBIC ACID [EP MONOGRAPH], Kyselina sorbova [Czech], Acid, Sorbic, CAS-110-44-1, Acid, Propenylacrylic, Sorbic acid, (E,E)-, Sorbinsaure, sorbic-acid, NSC49103, E-sorbic acid, Kyselina 1,3-pentadien-1-karboxylova [Czech], Hexa-2,4-dienoic acid, (E,E)-, NSC 35405, NSC 49103, NSC 50268, Sorbic Acid (SA), Crotylidene-Acetic acid, starbld0040592, Sorbic acid (Standard), trans, trans-Sorbic acid, Sorbic acid 1000 microg/mL in Acetonitrile, SORBIC ACID [MI], SORBIC ACID [FCC], SCHEMBL1647, SORBIC ACID [HSDB], SORBIC ACID [VANDF], Sorbic acid, >=99.0%, MLS002152937, (2-butenylidene)-Acetic acid, SORBIC ACID [WHO-DD], CHEMBL250212, (e,e)-hexa-2,4-dienoic acid, Sorbic acid, analytical standard, FEMA 3921, HY-N0626R, (2E,4E)-2,4-Hexenoic acid, MSK2503, HMS3039E13, Sorbic acid, potassium salt (van), 161814-42-2, HY-N0626, STR09707, Tox21_111164, Tox21_201719, Tox21_300182, HB8334, LMFA01030100, s4983, (2E,4E)-2,4-Hexadienoic acid #, 2, 4-Hexadienoic acid potassium salt, AKOS000119456, 1ST2503, CCG-266056, FS31168, 2,4-Hexadienoic acid, (trans,trans)-, 2,4-Hexadienoic acid, >=99%, FCC, NCGC00091737-02, NCGC00091737-03, NCGC00091737-05, NCGC00253957-01, NCGC00259268-01, 91751-55-2, DA-58006, E200, SMR001224532, Sorbic acid, tested according to Ph.Eur., DB-309726, Sorbic acid, SAJ first grade, >=98.5%, CS-0009618, NS00002145, S0053, (E,E)-2,4-HEXADIENOIC ACID [FHFI], EN300-17945, Sorbic acid, for synthesis, 99.0-101.0%, alpha-trans-Laquo gammaRaquo -trans-sorbic acid, D05892, E80726, EN300-332923, SBI-0653859.0001, Hexadienoic acid1,3-pentadiene-1-carboxylic acid, AN-651/40229308, Q407131, BRD-K55892330-001-01-8, Z57127888, F8886-8255, Sorbic acid, European Pharmacopoeia (EP) Reference Standard, Sorbic acid, United States Pharmacopeia (USP) Reference Standard, Sorbic acid, Pharmaceutical Secondary Standard, Certified Reference Material, InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4, 203-768-7
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Unsaturated fatty acids
Deep Smiles C/C=C/C=C/C=O)O
Heavy Atom Count 8.0
Classyfire Class Fatty acyls
Description Preservative for many foodstuffs. Generally used as K salt or (less frequently) as Ca salt. Antimicrobial agent against a wide variety of microorganisms, especies yeasts and moulds. Preservative action more efficient in acidic foods. Typical usage levels 500-2000 ppm.
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 122.0
Database Name fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q969S8, Q962Y6, Q92830, P83916, P10275, P04150, O75496, Q16236
Iupac Name (2E,4E)-hexa-2,4-dienoic acid
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.3
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule True
Molecular Formula C6H8O2
Inchi Key WSWCOQWTEOXDQX-MQQKCMAXSA-N
Silicos It Class Soluble
Rotatable Bond Count 2.0
State Solid
Synonyms (2-Butenylidene)-acetic acid, (2-Butenylidene)acetic acid, (2e,4e)-2,4-Hexadienoate, (2E,4E)-2,4-Hexadienoic acid, (2E,4E)-hexa-2,4-dienoic acid, (e,e)-1,3-Pentadiene-1-carboxylate, (e,e)-1,3-Pentadiene-1-carboxylic acid, (e,e)-2,4-Hexadienoate, (E,E)-2,4-hexadienoic acid, (e,e)-SA, (e,e)-Sorbate, (e,e)-sorbic acid, &alpha, -trans-&laquo, gamma&raquo, -trans-sorbic acid, 1,3-Pentadiene-1-carboxylate, 1,3-Pentadiene-1-carboxylic acid, 1,3-Pentadiene-1-carboxylic acid, (E,E)-, 2-Propenylacrylic acid, 2, 4-Hexadienoic acid potassium salt, 2,4-Hexadienoic acid, 2,4-Hexadienoic acid, (2E,4E)-, 2,4-Hexadienoic acid, (E,E)-, 2E,4E-Hexadienoic acid, a-trans-g-trans-Sorbate, a-trans-g-trans-Sorbic acid, Acetic acid, (2-butenylidene)-, Acetic acid, crotylidene-, Acidum sorbicum, alpha-trans-gamma-trans-Sorbate, Alpha-trans-gamma-trans-sorbic acid, alpha-trans-Laquo gammaraquo -trans-sorbic acid, Crotylidene acetic acid, Crotylidene-acetic acid, FEMA 3921, Hexa-2,4-dienoic acid, Hexadienic acid, Hexadienoic acid, Hexadienoic acid, (e,e), Hexadienoic acid1,3-pentadiene-1-carboxylic acid, Panosorb, Preservastat, sorbic acid, Sorbic acid (NF), Sorbic acid [usan], Sorbic acid, (e,e)-, Sorbic acid, potassium salt (van), Sorbistat, trans-trans-2,4-Hexadienoic acid, trans,trans-2,4-Hexadienoate, trans,trans-2,4-Hexadienoic acid, trans,trans-SA, trans,trans-Sorbate, Trans,trans-sorbic acid, α-trans-γ-trans-sorbate, α-trans-γ-trans-sorbic acid, (e,e)-2,4-Hexadienoic acid, (e,e)-Sorbic acid, alpha-trans-gamma-trans-Sorbic acid, SA, trans,trans-Sorbic acid, Α-trans-γ-trans-sorbate, Α-trans-γ-trans-sorbic acid, (2E,4E)-2,4-Hexadienoate, Sorbate, (2E,4E)-Hexa-2,4-dienoic acid, alpha-trans-laquo gammaraquo -trans-Sorbic acid, Sorbic acid, potassium salt, Acid, sorbic, Sorbate, sodium, Sorbate, potassium, Acid, propenylacrylic, Potassium sorbate, Sodium sorbate, Acid, hexadienoic, Propenylacrylic acid, sorbic acid, sorbicacid
Substituent Name Medium-chain fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups C/C=C/C=C/C(=O)O
Compound Name Sorbic Acid
Kingdom Organic compounds
Exact Mass 112.052
Formal Charge 0.0
Monoisotopic Mass 112.052
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 112.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Inchi InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
Smiles C/C=C/C=C/C(=O)O
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Medium-chain fatty acids
Np Classifier Superclass Fatty Acids and Conjugates

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