Sorbic acid - Ph.Eur. , CAS No.110-44-1

CAS: 110-44-1 Cat. No.: S431431 Formula: C6H8O2 Molecular Weight: 112.13 Beilstein Registry Number: 1098547 EC Number: 203-768-7
AVAILABLE TO ORDER
GRADE & PURITY Ph.Eur. ? European Pharmacopoeia grade — conforms to Ph.Eur. monographs across EU member states. Use for pharmaceutical work needing European compendial compliance.
Synonyms
(2-butenylidene) acetic acid | CHEBI:35962 | E-sorbic acid | SCHEMBL1647 | trans-trans-2,4-Hexadienoic acid | DTXSID3021277 | trans,trans-2,4-Hexadienoic acid | alpha-trans-gamma-trans-Sorbic acid | s4983 | SORBIC ACID [HSDB] | trans,trans-SA | (2E,4E)-2,
Storage
Room temperature
★
Size
USA
Germany (EU)*
Price
Qty
100g
S431431-100g
Made to order · 8–12 wks

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Overview

General Description

Sorbic acid is an organic acid. It is weakly acidic in nature. Its permeability through an edible film made of methylcellulose and palmitic acid has been evaluated.


Application

Sorbic acid may be employed as a starting reagent for the synthesis of p -toluic acid and alkyl- p -toluates.

Specifications

Synonyms
(2-butenylidene) acetic acid | CHEBI:35962 | E-sorbic acid | SCHEMBL1647 | trans-trans-2,4-Hexadienoic acid | DTXSID3021277 | trans,trans-2,4-Hexadienoic acid | alpha-trans-gamma-trans-Sorbic acid | s4983 | SORBIC ACID [HSDB] | trans,trans-SA | (2E,4E)-2,
Specifications & Purity
Ph.Eur.
Storage
Room temperature
Grade
Ph.Eur.
Names and Identifiers
Canonical Smiles
CC=CC=CC(=O)O
IUPAC Name
(2E,4E)-hexa-2,4-dienoic acid
InChIKey
WSWCOQWTEOXDQX-MQQKCMAXSA-N
INCHI
1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
Isomeric SMILES
C/C=C/C=C/C(=O)O
WGK Germany
1
RTECS
WG2100000
Molecular Weight
112.13
Beilstein
1098547
Reaxy-Rn
1741831
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741831&ln=

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acids and conjugates
Intermediate Tree Nodes Not available
Direct ParentMedium-chain fatty acids
Alternative Parents Unsaturated fatty acids  Straight chain fatty acids  Monocarboxylic acids and derivatives  Carboxylic acids  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAliphatic acyclic compounds
Substituents Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
External Descriptors Unsaturated fatty acids
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HD1 Histone deacetylase (38 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus epidermidis (22802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus hirae (484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Saccharomyces cerevisiae (19171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Zygosaccharomyces bailii (36 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GCN5 Histone acetyltransferase GCN5 (89 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates (CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Flash Point(°C)127°C
Boil Point(°C)228℃
Melt Point(°C)132-135°C
Molecular Weight112.130 g/mol
XLogP31.300
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass112.052 Da
Monoisotopic Mass112.052 Da
Topological Polar Surface Area37.300 Ų
Heavy Atom Count8
Formal Charge0
Complexity122.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds2
Covalently-Bonded Unit Count1
Documents & Articles
Citations of This Product
Solution Calculators
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