(2E,4E)-hexa-2,4-dienoic acid

• ChemBase ID: 102754
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C/C=C/C=C/C(=O)O
• Canonical SMILES: C/C=C/C=C/C(=O)O
• InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)
• InChIKey: WSWCOQWTEOXDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-hexa-2,4-dienoic acid; hexa-2,4-dienoic acid
• IUPAC Traditional name: sorbic acid; 2,4-hexadienoic acid
• Synonyms: (2E,4E)-hexa-2,4-dienoic acid; Sorbic acid; α-trans-γ-trans-Sorbic acid; (E,E)-1,3-Pentadiene-1-carboxylic acid; 2E,4E-Hexadienoic acid; trans,trans-2,4-Hexadienoic acid; C6:2n-2,4; NSC 35405; NSC 49103; NSC 50268; Sorbic acid; 2,4-Hexadienoic acid; Hexa-2,4-dienoic acid; 2,4-Hexanedienoic acid; SORBIC ACID FREE ACID; Sorbic acid; 2,4-Hexadienoic acid; Acidum sorbicum; hexa-2,4-dienoic acid; 2,4-己二烯酸; 山梨酸; 山梨酸; 2,4-己二烯酸

Database IDs

• CAS Number: 110-44-1
• EC Number: 203-768-7
• MDL Number: MFCD00002703
• Beilstein Number: 1098547; 1741831
• Merck Index: 148721
• PubChem SID: 24887944; 162088194; 24901937; 24871510; 24899486
• PubChem CID: 643460
• CHEBI ID: 38358
• CHEMBL: 250212
• Chemspider ID: 558605
• FEMA ID: 3924
• Unique Ingredient Identifier: X045WJ989B
• Wikipedia Title: Sorbic_acid
• Flavis Number: 8.085
• E Number: E200

CALCULATED PROPERTIES

• Acid pKa: 5.0070066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.833179
• LogD (pH = 7.4): -0.91733533
• Log P: 1.446798
• Molar Refractivity: 33.2835 cm^3
• Polarizability: 11.813956 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble0.1 g/mL, clear
• Melting Point: 132 - 135 °C; 132-135 °C(lit.); 132-135°C; 133-135 °C; 135°C
• Boiling Point: >= 190 °C at 1013 hPa; 228 °C (dec); 228°C dec.
• Flash Point: 127 °C; 127°C(260°F); 260.6 °F
• Auto Ignition Point: >= 130 °C at 1013 hPa
• Density: 1.2 g/cm^3 at 20 °C; 1.205
• Vapor Pressure: .01 hPa at 20 °C; 0.01 mmHg ( 20 °C)
• Hydrophobicity(logP): 1.514
• pKa: 4.76 at 25 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: WG2100000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (166.110); FDA 21 CFR (172.872); FDA 21 CFR (177.2260); FDA 21 CFR (181.23); FDA 21 CFR (182.3089)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥98.5%; ≥99%; ≥99.0%; ≥99.0% (T); 95%; 99%
• Grade: analytical standard; Ph Eur; SAJ first grade
• Packaging: ampule of 1000 mg
• Suitability: insect cell culture tested
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Linear Formula: CH3CH=CHCH=CHCOOH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02102937

Purity: 99+%
Crystalline
Free Acid

Sigma Aldrich - S6901

Application
Use as an antimicrobial agent to prevent or control mold, yeast or fungal growth.

Sigma Aldrich - S1626

包装
100, 250, 500 g in poly bottle
Biochem/physiol Actions
Sorbic acid can be used to inhibit bacterial, yeast and fungal sulfhydryl enzymes by inhibiting amino acid uptake.

Sigma Aldrich - W392103

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - 240109

Biochem/physiol Actions
Sorbic acid, a conjugated polyunsaturated fatty acid, improves growth performance in swine, by enhancing insulin-like growth factor gene expression and secretion in hepatocytes 1.