2,4-Pentadienoic acid supplier

Name
2,4-Pentadienoic acid
EINECS 210-976-1
CAS No. 626-99-3
Article Data20
CAS DataBase
Density 1.039 g/cm³
Solubility
Melting Point 69-72 °C
Formula C₅H₆O₂
Boiling Point 215 °C at 760 mmHg
Molecular Weight 98.1014
Flash Point 121.5 °C
Transport Information
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms a,g-Pentadienoic acid (3CI);1,3-Butadiene-1-carboxylicacid;1-Carboxy-1,3-butadiene;1-Carboxybutadiene;Butadiene-1-carboxylic acid;NSC 16628;β-Vinylacrylic acid;
PSA 37.30000
LogP 0.81320

Synthetic route

: 110-86-1
pyridine

: 141-82-2
malonic acid

: 107-02-8
acrolein

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
in aetherischer Loesung;

...Expand

: 3,5-disulfo-valeric acid ; dipotassium-salt with tripotassium-salt

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
bei der Kalischmelze;

: 141-82-2
malonic acid

: 107-02-8
acrolein

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 13038-12-5
ethyl 2,4-pentadienoate

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
(hydrolysis);

: 14403-19-1
(RS)-3-amino-pent-4-enoic acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
(heating);

: 124-38-9
carbon dioxide

: 106-99-0
buta-1,3-diene

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With bis(1,5-cyclooctadiene)nickel (0); Maleinsaeureanhydrid; 1,2-bis-(dicyclohexylphosphino)ethane 1.) THF, RT, 48 h, 2.) THF, 20 deg C, 48 h; Yield given. Multistep reaction;

β.δ-disulfo-n-valerate of potassium: β.δ-disulfo-n-valerate of potassium

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With potassium hydroxide

potassium-2.4-disulfo valerate: potassium-2.4-disulfo valerate

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With potassium hydroxide

: 14403-16-8
1-benzoyl-4-vinyl-azetidin-2-one

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: (i) NaOH, (ii) aq. HCl 2: (heating) View Scheme

: 80-05-7
BPA

A: 3588-17-8
(2E,4E)-2,4-hexadienedioic acid

B: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With dihydrogen peroxide In water at 39.84℃; Temperature; Reagent/catalyst;

: 4-hydroxy 2-pentenoic acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With 4-hydroxypent-2-enoate dehydratase Enzymatic reaction;

: 2,4-pentadienoyl-CoA

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With 2,4-pentadienoyl-CoA hydrolase

: 20406-62-6
2-oxo-4-pentenoic acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 2-oxopent-4-enoate reductase / Enzymatic reaction 2: 2-hydroxypent-4-enoate mutase / Enzymatic reaction 3: 3-hydroxypent-4-enoate dehydratase / Enzymatic reaction View Scheme
Multi-step reaction with 3 steps 1: 2-oxopent-4-enoate reductase / Enzymatic reaction 2: 2-hydroxypent-4-enoate vinylisomerase / Enzymatic reaction 3: 5-hydroxypent-2-enoate dehydratase / Enzymatic reaction View Scheme

: 67951-43-3
2-hydroxypent-4-enoic acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2-hydroxypent-4-enoate mutase / Enzymatic reaction 2: 3-hydroxypent-4-enoate dehydratase / Enzymatic reaction View Scheme
Multi-step reaction with 2 steps 1: 2-hydroxypent-4-enoate vinylisomerase / Enzymatic reaction 2: 5-hydroxypent-2-enoate dehydratase / Enzymatic reaction View Scheme

: 23251-44-7
hydroxyvalerenic acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With 5-hydroxypent-2-enoate dehydratase Enzymatic reaction;

: 81357-28-0
(RS)-3-hydroxy-4-pentenoic acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With 3-hydroxypent-4-enoate dehydratase Enzymatic reaction;

: 41453-55-8, 3318-73-8
4-hydroxy-2-oxopentanoic acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 4-hydroxy-2-oxovalerate 3-dehydratase / Enzymatic reaction 2: 2-oxopent-3-enoate reductase / Enzymatic reaction 3: 2-hydroxypent-3-enoate dehydratase/vinylisomerase / Enzymatic reaction View Scheme
Multi-step reaction with 4 steps 1: 4-hydroxy 2- oxovalerate dehydratase / Enzymatic reaction 2: 2-oxopent-4-enoate reductase / Enzymatic reaction 3: 2-hydroxypent-4-enoate mutase / Enzymatic reaction 4: 3-hydroxypent-4-enoate dehydratase / Enzymatic reaction View Scheme
Multi-step reaction with 4 steps 1: 4-hydroxy 2- oxovalerate dehydratase / Enzymatic reaction 2: 2-oxopent-4-enoate reductase / Enzymatic reaction 3: 2-hydroxypent-4-enoate vinylisomerase / Enzymatic reaction 4: 5-hydroxypent-2-enoate dehydratase / Enzymatic reaction View Scheme
Multi-step reaction with 4 steps 1: 4-hydroxy-2-oxovalerate 3-dehydratase / Enzymatic reaction 2: 2-oxopent-3-enoate reductase / Enzymatic reaction 3: 2-hydroxypent-3-enoate vinylisomerase / Enzymatic reaction 4: 4-hydroxypent-2-enoate dehydratase / Enzymatic reaction View Scheme

: C5H6O3

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2-oxopent-3-enoate reductase / Enzymatic reaction 2: 2-hydroxypent-3-enoate dehydratase/vinylisomerase / Enzymatic reaction View Scheme
Multi-step reaction with 3 steps 1: 2-oxopent-3-enoate reductase / Enzymatic reaction 2: 2-hydroxypent-3-enoate vinylisomerase / Enzymatic reaction 3: 4-hydroxypent-2-enoate dehydratase / Enzymatic reaction View Scheme

: 4-hydroxy-3-oxo-pentanoic acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 3- oxo-4-hydroxypentanoate reductase / Enzymatic reaction 2: 3,4-dihydroxypentanoate dehydratase / Enzymatic reaction 3: 4-hydroxypent-2-enoate dehydratase / Enzymatic reaction View Scheme

: 58957-59-8
3,4-dihydroxy-valeric acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 3,4-dihydroxypentanoate dehydratase / Enzymatic reaction 2: 4-hydroxypent-2-enoate dehydratase / Enzymatic reaction View Scheme

: C5H8O3

: 626-99-3
1,3-butadiene-1-carboxylic acid

Conditions

Conditions	Yield
With 2-hydroxypent-3-enoate dehydratase/vinylisomerase Enzymatic reaction;
Multi-step reaction with 2 steps 1: 2-hydroxypent-3-enoate vinylisomerase / Enzymatic reaction 2: 4-hydroxypent-2-enoate dehydratase / Enzymatic reaction View Scheme

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 64-04-0
phenethylamine

: C13H15NO

Conditions

Conditions	Yield
With 4-(dimethylamino)pyridine N-oxide; 3,5-bis-trifluromethylphenylboronic acid In fluorobenzene for 16h; Reflux; chemoselective reaction;	98%

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 4949-20-6
2,4-pentadien-1-ol

Conditions

Conditions	Yield
Stage #1: 1,3-butadiene-1-carboxylic acid With triethylamine; methyl chloroformate In diethyl ether at 0℃; for 0.5h; Stage #2: With sodium tetrahydroborate In methanol; diethyl ether at 0℃; for 0.5h;	95%
With lithium aluminium tetrahydride

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 2450-71-7
Propargylamine

: C8H9NO

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0℃;	94%

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 611-23-4
2-nitrosotoluene

: 1257308-20-5
C12H13NO3

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 95℃; under 750.075 Torr; for 0.783333h; Diels-Alder reaction;	75%

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 100-51-6
benzyl alcohol

: 380870-40-6
benzyl trans-2,4-pentadienoate

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 5.5h; Cooling with ice;	71%

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 64-04-0
phenethylamine

A: C13H15NO

B: C21H26N2O

Conditions

Conditions	Yield
With 3,5-bis-trifluromethylphenylboronic acid In fluorobenzene for 16h; Reflux; chemoselective reaction;	A 45% B n/a

...Expand

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 106-51-4
p-benzoquinone

: 6943-52-8, 93601-99-1, 93602-00-7
5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalene-1-carboxylic acid

Conditions

Conditions	Yield
In toluene at 80℃; for 24h; Diels-Alder Cycloaddition;	24%

: 67-56-1
methanol

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 1515-75-9
methyl 2,4-pentadienoate

Conditions

Conditions	Yield
With hydrogenchloride	20%
With sulfuric acid
With sulfuric acid Heating;

: 826-74-4
1-vinylnaphthalene

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 2-[1]naphthyl-cyclohex-1-enecarboxylic acid

Conditions

Conditions	Yield
With acetic acid; hydroquinone at 100℃;

: 826-74-4
1-vinylnaphthalene

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 6-[1]naphthyl-cyclohex-1-enecarboxylic acid

Conditions

Conditions	Yield
With propionic acid; hydroquinone

: 64-17-5
ethanol

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 13038-12-5
ethyl 2,4-pentadienoate

Conditions

Conditions	Yield
With hydrogenchloride

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 85858-56-6
4,5-dibromo-pent-2-enoic acid

Conditions

Conditions	Yield
With carbon disulfide

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 16666-42-5
(Z)-2-pentenoic acid

Conditions

Conditions	Yield
With methanol; platinum(IV) oxide; hydrogen under 1471.02 Torr; Hydrogenation;

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 1617-32-9
(E)-3-pentenoic acid

Conditions

Conditions	Yield
With sodium hydroxide bei der elektrolytischen Reduktion an einer Kupferkathode;
With sodium amalgam; sodium hydrogencarbonate; sodium carbonate
With ammonia; lithium

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 3,5-dichloro-2,4-dihydroxy-valeric acid

Conditions

Conditions	Yield
With water; hypochloric acid substance of ingold,Prichard,Smith;

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 133-37-9
DL-tartaric acid

Conditions

Conditions	Yield
With potassium permanganate at 0℃;

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 52126-35-9
trans 2,4-pentadienoyl chloride

Conditions

Conditions	Yield
With thionyl chloride; zinc(II) chloride; Petroleum ether; zinc at 60℃;

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 5204-64-8
3-pentenoic acid

Conditions

Conditions	Yield
With sodium amalgam

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 5-chloro-4-hydroxy-pent-2-enoic acid

Conditions

Conditions	Yield
With water; hypochloric acid at 50℃;

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 78508-86-8
(E)-5-bromo-4-hydroxy-2-pentenoic acid

Conditions

Conditions	Yield
With diethyl ether; water; hypobromous acid
With water; hypobromous acid

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 4,5-dichloro-pent-2-enoic acid

Conditions

Conditions	Yield
With chloroform; chlorine

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 135038-94-7
2,3,4,5-tetrabromo-valeric acid

Conditions

Conditions	Yield
With carbon disulfide; bromine
With bromine

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 109-52-4
valeric acid

Conditions

Conditions	Yield
With sodium hydroxide bei der elektrolytischen Reduktion;

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 2777-25-5
dinitromethylene-methoxy-amine oxide

: 17823-17-5
3-(2-methoxy-3,3-dinitro-isoxazolidin-5-yl)-acrylic acid

Conditions

Conditions	Yield
In toluene at 0℃;

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 4949-20-6
(E)-2,4-pentadien-1-ol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride at -30℃;

: 626-99-3
1,3-butadiene-1-carboxylic acid

: 60053-24-9
penta-3,4-dienoic acid

Conditions

Conditions	Yield
In diethyl ether Irradiation;

2,4-Pentadienoic acid Specification

The 2,4-Pentadienoic acid, with the CAS registry number 626-99-3, is also known as 3,3'-Dinitrobenzidine. Its EINECS number is 210-976-1. This chemical's molecular formula is C₅H₆O₂ and molecular weight is 98.1. What's more, its IUPAC name is (2E)-penta-2,4-dienoic acid. You should not breathe dust. When using it, you must avoid contacting with skin and eyes. It is stable at common pressure and temperature, and it should be sealed and stored at the temperature of -20 °C.

Physical properties of 2,4-Pentadienoic acid are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -2.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.69; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 26.56 cm³; (15)Molar Volume: 94.4 cm³; (16)Polarizability: 10.52×10^-24cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 1.039 g/cm³; (19)Flash Point: 121.5 °C; (20)Enthalpy of Vaporization: 49.73 kJ/mol; (21)Boiling Point: 215 °C at 760 mmHg; (22)Vapour Pressure: 0.0586 mmHg at 25°C.

Uses of 2,4-Pentadienoic acid: it can be used to produce penta-2,4-dienoic acid methyl ester by heating. It will need reagent H₂SO₄.

2,4-Pentadienoic acid can be used to produce penta-2,4-dienoic acid methyl ester by heating

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=CC=CC(=O)O
(2)Isomeric SMILES: C=C/C=C/C(=O)O
(3)InChI: InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+
(4)InChIKey: SDVVLIIVFBKBMG-ONEGZZNKSA-N

Product Name

2,4-Pentadienoic acid

Synthetic route

2,4-Pentadienoic acid Specification

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