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110-44-1 molecular structure
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(2E,4E)-hexa-2,4-dienoic acid

ChemBase ID: 102754
Molecular Formular: C6H8O2
Molecular Mass: 112.12652
Monoisotopic Mass: 112.0524295
SMILES and InChIs

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

Cite this record

CBID:102754 http://www.chembase.cn/molecule-102754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
110-44-1
EC Number
203-768-7
MDL Number
MFCD00002703
Beilstein Number
1098547
1741831
Merck Index
148721
PubChem SID
24887944
24901937
24899486
24871510
162088194
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

CALCULATED PROPERTIES

JChem
Acid pKa 5.0070066  H Acceptors
H Donor LogD (pH = 5.5) 0.833179 
LogD (pH = 7.4) -0.91733533  Log P 1.446798 
Molar Refractivity 33.2835 cm3 Polarizability 11.813956 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
ethanol: soluble0.1 g/mL, clear expand Show data source
Melting Point
132 - 135 °C expand Show data source
132-135 °C(lit.) expand Show data source
132-135°C expand Show data source
133-135 °C expand Show data source
135°C expand Show data source
Boiling Point
>= 190 °C at 1013 hPa expand Show data source
228 °C (dec) expand Show data source
228°C dec. expand Show data source
Flash Point
127 °C expand Show data source
127°C(260°F) expand Show data source
260.6 °F expand Show data source
Auto Ignition Point
>= 130 °C at 1013 hPa expand Show data source
Density
1.2 g/cm3 at 20 °C expand Show data source
1.205 expand Show data source
Vapor Pressure
.01 hPa at 20 °C expand Show data source
0.01 mmHg ( 20 °C) expand Show data source
Hydrophobicity(logP)
1.514 expand Show data source
pKa
4.76 at 25 °C expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
RTECS
WG2100000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (166.110) expand Show data source
FDA 21 CFR (172.872) expand Show data source
FDA 21 CFR (177.2260) expand Show data source
FDA 21 CFR (181.23) expand Show data source
FDA 21 CFR (182.3089) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥98.5% expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (T) expand Show data source
95% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
Ph Eur expand Show data source
SAJ first grade expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Suitability
insect cell culture tested expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Linear Formula
CH3CH=CHCH=CHCOOH expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102937 external link
Purity: 99+%
Crystalline
Free Acid
Sigma Aldrich - S6901 external link
Application
Use as an antimicrobial agent to prevent or control mold, yeast or fungal growth.
Sigma Aldrich - S1626 external link
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 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum
Sigma Aldrich - 240109 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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