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Fumaric acid

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Fumaric acid

EINECS 203-743-0
CAS No. 110-17-8 Density 1.499 g/cm3
Solubility 0.63 g/100 mL (25 ºC) in water Melting Point 295-300 ºC
Formula C4H4O4 Boiling Point 355.5°Cat760mmHg
Molecular Weight 116.08 Flash Point 230 ºC
Transport Information UN 9126 Appearance white powder or colourless crystals
Safety 26 Risk Codes 36
Molecular Structure Molecular Structure of 110-17-8 (2-Butenedioic acid (2E)-) Hazard Symbols IrritantXi
Synonyms

2-Butenedioic acid (2E)- (9CI);2-Butenedioic acid (E)-;EPA Pesticide Chemical Code 051201;trans-Butenedioic acid;Allomaleic acid;Boletic acid;(E)-2-Butenedioic acid;1,2-Ethenedicarboxylic acid, trans-;2-(E)-Butenedioic acid;trans-2-Butenedioic acid;FumaricAcid;Fumaric acid (Tech and Food grade);L-Carnitine Fumaric Acid;1, 2-Ethenedicarboxylic acid, trans-;Fumaric acid (NF);2-Butenedioic acid, (E)-;Tumaric acid;Allomalenic acid;Butenedioic acid, (E)-;2-Butenedioic acid;USAF EK-P-583;(2E)-but-2-enedioic acid;Fumaric acid (8CI);Kyselina fumarova;Fumaric acid;

 

Fumaric acid History

 Fumaric acid was first prepared from Succinic acid.

Fumaric acid Specification

The Fumaric acid, with the CAS registry number 110-17-8, is also known as (E)-2-Butenedioic acid; Butenedioic acid; (E)-1,2-Ethenedicarboxylic acid; TMEDA. It belongs to the product categories of Insect Platform;Multidrug Resistance;Phase II Enzyme Inducers;Phase II Enzyme InducersCancer Research.Its EINECS number is 203-743-0.This chemical's molecular formula is C4H4O4 and molecular weight is 116.07. What's more,Its systematic name is Fumaric acid.It is a colorless crystalline solid,stable at room temperature.Decomposes at around 230 C.Incompatible with strong oxidizing agents, bases, reducing agents. Combustible.The primary hazard is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Combustible, though may be difficult to ignite. Used to make paints and plastics, in food processing and preservation, and for other uses.The Fumaric acid is irritating to the eyes .In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.Inhalation of dust may cause respiratory irritation. Compound is non-toxic when ingested. Prolonged contact with eyes or skin may cause irritation.

Physical properties about Fumaric acid are:
(1)ACD/LogP: -0.008; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.73; (4)ACD/LogD (pH 7.4): -4.72; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 23.767 cm3; (14)Molar Volume: 77.429 cm3; (15)Surface Tension: 67.693000793457 dyne/cm; (16)Density: 1.499 g/cm3; (17)Flash Point: 182.981 °C; (18)Enthalpy of Vaporization: 65.985 kJ/mol; (19)Boiling Point: 355.482 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:C(=C/C(=O)O)\C(=O)O;
(2)Std. InChI:InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+;
(3)Std. InChIKey:VZCYOOQTPOCHFL-OWOJBTEDSA-N;

The toxicity data of Fumaric acid as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 unreported 5gm/kg (5000mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: EXCITEMENT

SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION
Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994.
rabbit LDLo oral 5gm/kg (5000mg/kg)   Industrial and Engineering Chemistry. Vol. 15, Pg. 628, 1923.
rat LD50 oral 9300mg/kg (9300mg/kg)   Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977.
rat LD50 unreported 6800mg/kg (6800mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: EXCITEMENT
Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994.
rat LDLo intraperitoneal 587mg/kg (587mg/kg) LIVER: OTHER CHANGES

GASTROINTESTINAL: OTHER CHANGES

BLOOD: HEMORRHAGE
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 35, Pg. 298, 1946.

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