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trans-1,3-Pentadiene
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Name

trans-1,3-Pentadiene

 EINECS 217-909-5
CAS No. 504-60-9 Density 0.683 g/mL at 25 °C(lit.)
PSA 0.00000 LogP 1.74850
Solubility N/A Melting Point -87 °C(lit.)
Formula C5H8 Boiling Point 44.1 °C at 760 mmHg
Molecular Weight 68.1185 Flash Point <−30 °F
Transport Information UN 3295 3 Appearance colourless liquid
Safety 16-23-26-36-62-24/25 Risk Codes 11-65
Molecular Structure Molecular Structure of 504-60-9 (TRANS-1,3-PENTADIENE) Hazard Symbols FlammableF,HarmfulXn
Synonyms

1-Methyl-1,3-butadiene;1-Methylbutadiene;Piperylene;

Article Data 122

trans-1,3-Pentadiene Synthetic route

67-51-6

3,5-dimethyl-1H-pyrazole

504-60-9

penta-1,3-diene

Conditions
ConditionsYield
at 800℃; under 0.1 Torr; for 2.77778E-06h; Product distribution; Mechanism; var. temp., deuterium substituted 3,5-dimethylpyrazole;100%
at 456.9℃; under 0.2 - 0.5 Torr; for 2.77778E-05h; Kinetics; Mechanism; Thermodynamic data; Irradiation; various temp., ΔH(excit.);
1825-14-5, 3950-21-8, 36402-52-5, 42075-32-1, 72345-23-4, 625-69-4

pentane-1,3-diol

504-60-9

penta-1,3-diene

Conditions
ConditionsYield
With hydrogen bromide; tetrabutyl phosphonium bromide at 200℃; for 0.25h; Menshutkin Reaction; Inert atmosphere;99%
With monoaluminum phosphate at 450℃; under 35 Torr;
With hydrogen bromide
109-67-1

1-penten

504-60-9

penta-1,3-diene

Conditions
ConditionsYield
With oxygen; Bi-Mo oxide (1/1) at 400℃; Rate constant; Kinetics; also without O2; other temperature;99%
With multi-component bismuth molybdate at 320℃;
96-47-9

2-methyltetrahydrofuran

504-60-9

penta-1,3-diene

Conditions
ConditionsYield
With borosilicate zeolite B-MWW at 384.84℃; for 48h; Catalytic behavior; Kinetics; Reagent/catalyst; Temperature; Flow reactor; Green chemistry;86%
With monoaluminum phosphate at 350℃;
With aluminium oxide#titanium oxide at 600℃; under 25 - 40 Torr;
With sodium phosphate at 280℃;
With kaolin at 400℃; under 70 Torr;
626-95-9

1,4-Pentanediol

504-60-9

penta-1,3-diene

Conditions
ConditionsYield
With Ag/Pr/Zr-Si at 460 - 600℃; Reagent/catalyst; Temperature; Inert atmosphere;76%
With phosphorus at 400℃; Dehydratisierung.;
Multi-step reaction with 2 steps
1: HBr
2: sodium; xylene
View Scheme
With VTi2P5.1O(x) at 350℃; for 3h; Catalytic behavior;
3174-67-2

1,3-pentanediol

504-60-9

penta-1,3-diene

Conditions
ConditionsYield
With H3SiW12O40/SBA In dichloromethane at 300℃; Temperature; Reagent/catalyst;76%
96-47-9

2-methyltetrahydrofuran

A

504-60-9

penta-1,3-diene

B

591-93-5

1,4-Pentadiene

Conditions
ConditionsYield
With borosilicate zeolite B-MFI at 384.84℃; for 10h; Catalytic behavior; Kinetics; Reagent/catalyst; Temperature; Flow reactor; Green chemistry;A 76%
B n/a
With 2-(diisopropylphosphonic acid)terephthalate exchanged zirconium terephthalate based metal-organic framework UiO66 at 280℃; under 4.9 Torr; Reagent/catalyst; Temperature;
5343-92-0

1,2-pentanediol

A

504-60-9

penta-1,3-diene

B

110-62-3

pentanal

C

2-butyl-4-propyl-1,3-dioxolane

Conditions
ConditionsYield
With tungsten trioxide on silica; hydrogen In water at 250℃; for 5h; Concentration; Temperature; Inert atmosphere;A 19.9%
B 72%
C 8.6%
40749-83-5

4-propenyl-1,3-dioxane

141-78-6

ethyl acetate

A

55230-25-6

6-methyl-3,6-dihydro-2H-pyran

B

504-60-9

penta-1,3-diene

C

2235-12-3

1,3,5-hexatriene

D

1516-17-2

2,4-hexadien-1-ol acetate

E

75338-23-7

3,5-hexadien-1-ol acetate

Conditions
ConditionsYield
With sulfuric acid at 90℃; for 9h; metal ampul;A 17%
B 3%
C 5%
D 20%
E 50%
...Expand
78-78-4

methylbutane

A

513-35-9

2-methyl-but-2-ene

B

504-60-9

penta-1,3-diene

C

542-92-7

cyclopenta-1,3-diene

D

563-46-2

2-Methyl-1-butene

E

563-45-1

3-Methyl-1-butene

F

109-66-0

pentane

G

78-79-5

isoprene

Conditions
ConditionsYield
With platinum-aluminum catalyst at 600℃; Gas phase;A n/a
B n/a
C n/a
D n/a
E n/a
F n/a
G 28.72%
...Expand

trans-1,3-Pentadiene Consensus Reports

1,3-PENTADIENE is reported in EPA TSCA Inventory.

trans-1,3-Pentadiene Specification

The 1,3-Pentadiene, with the CAS registry number 504-60-9, is also known as 1-Methylbutadiene. Its EINECS registry number is 207-995-2. This chemical's molecular formula is C5H8 and molecular weight is 68.117. Its systematic name is called penta-1,3-diene. What's more, this chemical is a clear colorless liquid with an acrid odor. It is mainly used in the manufacture of polyisoprene resin and also can be used in organic synthesis.

Physical properties of 1,3-Pentadiene: (1)ACD/LogP: 2.38; (2)ACD/LogD (pH 5.5): 2.38; (3)ACD/LogD (pH 7.4): 2.38; (4)ACD/BCF (pH 5.5): 38.18; (5)ACD/BCF (pH 7.4): 38.18; (6)ACD/KOC (pH 5.5): 471.91; (7)ACD/KOC (pH 7.4): 471.91; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.415; (10)Molar Refractivity: 24.99 cm3; (11)Molar Volume: 99.7 cm3; (12)Surface Tension: 18.6 dyne/cm; (13)Density: 0.682 g/cm3; (14)Enthalpy of Vaporization: 27.62 kJ/mol; (15)Boiling Point: 44.1 °C at 760 mmHg; (16)Vapour Pressure: 380 mmHg at 25°C.

Preparation of 1,3-Pentadiene: this chemical can be prepared by 3,5-dimethyl-1H-pyrazole. The reaction time is 0.01 s with reaction temperature of 800 °C. The yield is about 100%. This reaction can be used in product distribution//mechanism.

1,3-Pentadiene can be prepared by 3,5-dimethyl-1H-pyrazole

Uses of 1,3-Pentadiene: it can be used to produce pentane at temperature of 29 - 35 °C. This reaction is a kind of hydrogenation. It will need reagents raney nickel and ethanol.

1,3-Pentadiene can be used to produce pentane at temperature of 29 - 35 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable and harmful. It may cause lung damage if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing. If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.

You can still convert the following datas into molecular structure:
(1)SMILES: C=C\C=CC
(2)InChI: InChI=1/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3
(3)InChIKey: PMJHHCWVYXUKFD-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 1100mg/m3/2H (1100mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 101, 1982.
rat LC50 inhalation 140gm/m3/2H (140000mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 101, 1982.

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