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Name	1,2,3,4,5-Pentamethylcyclopentadiene	EINECS	223-743-4
CAS No.	4045-44-7	Density	0.814 g/cm³
PSA	0.00000	LogP	3.30890
Solubility	Miscible with methanol. dichloromethane and ethyl acetate. Slightly miscible with water.	Melting Point	236oC
Formula	C₁₀H₁₆	Boiling Point	170.2 °C at 760 mmHg
Molecular Weight	136.237	Flash Point	44.4 °C
Transport Information	UN 3295 3/PG 3	Appearance	clear colorless to yellowish liquid
Safety	16	Risk Codes	10
Molecular Structure		Hazard Symbols	R10:;
Synonyms	Cyclopentadiene,1,2,3,4,5-pentamethyl- (6CI,7CI);1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene;1,2,3,4,5-Pentamethylcyclopentadiene;NSC 222823;	Article Data	48

1,2,3,4,5-Pentamethylcyclopentadiene Synthetic route

: 64417-15-8
3,4,5-trimethyl-2,5-heptadien-4-ol

: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

Conditions

Conditions	Yield
With C24H14Ga4N2O6(12-)*12K(1+) In water at 50℃; for 12h; pH=11; Nazarov cyclization;	100%
With toluene-4-sulfonic acid In diethyl ether for 1h; Inert atmosphere; Reflux;	75%
With toluene-4-sulfonic acid In diethyl ether
With K12Ga4[N,N'-bis(2,3-dihydroxybenzoyl)-1,5-diaminonapthalene]6 In dimethylsulfoxide-d6; water-d2 at 45℃; pH=8; Nazarov cyclization;

: 874964-07-5
7-(1,2,3,4,5-pentamethyl-2,4-cyclopentadienyl)-7-tridecanol

A: 462-18-0
tridecan-7-one

B: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

Conditions

Conditions	Yield
In toluene for 30h; Heating;	A 98% B 100%

: 862387-21-1
(4-buthoxyphenyl)(1,2,3,4,5-pentamethyl-2,4-cyclopentadienyl)methanol

A: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

B: 5736-88-9
p-butoxybenzaldehyde

Conditions

Conditions	Yield
In toluene at 110℃; for 3h;	A n/a B 97%

: 874964-03-1
10-chloro-1-(1,2,3,4,5-pentamethyl-2,4-cyclopentadienyl)-1-decanol

A: 874963-99-2
10-chlorodecanal

B: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene at 110℃; for 12h;	A 95% B n/a

: 4-[(hydroxy)(1,2,3,4,5-pentamethyl-2,4-cyclopentadienyl)methyl]benzonitrile

A: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

B: 105-07-7
4-cyanobenzaldehyde

Conditions

Conditions	Yield
In toluene at 110℃; for 3h;	A n/a B 93%

: 1-{4-[(hydroxy)(1,2,3,4,5-pentamethyl-2,4-cyclopentadienyl)methyl]phenyl}-2-methyl-1-propanone

A: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

B: 97382-57-5
4-isobutyrylbenzaldehyde

Conditions

Conditions	Yield
With trichloroacetic acid In dichloromethane at 28℃; for 1.5h;	A n/a B 93%

: 862387-12-0
(4-bromophenyl)(1,2,3,4,5-pentamethyl-2,4-cyclopentadienyl)methanol

A: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

B: 1122-91-4
4-bromo-benzaldehyde

Conditions

Conditions	Yield
With trichloroacetic acid In dichloromethane at 28℃; for 1.5h;	A n/a B 92%

: 874963-98-1
1-(1,2,3,4,5-pentamethyl-2,4-cyclopentadienyl)-1-dodecanol

A: 112-54-9
Dodecanal

B: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene at 110℃; for 12h;	A 92% B n/a

: 73057-50-8
5-formylpentamethylcyclopentadiene

: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

Conditions

Conditions	Yield
With n-butyllithium; cyclopenta-1,3-diene In tetrahydrofuran; hexane	91%

: 862387-17-5
methyl 4-[(hydroxy)(1,2,3,4,5-pentamethyl-2,4-cyclopentadienyl)methyl]benzoate

A: 4045-44-7
1,2,3,4,5-pentamethylcyclopentadiene

B: 1571-08-0
methyl 4-formylbenzoate

Conditions

Conditions	Yield
With trichloroacetic acid In dichloromethane at 28℃; for 1.5h;	A n/a B 91%

1,2,3,4,5-Pentamethylcyclopentadiene Chemical Properties

IUPAC Name: 1,2,3,4,5-Pentamethylcyclopenta-1,3-diene
Systematic of 1,2,3,4,5-Pentamethylcyclopentadiene (CAS NO.4045-44-7): EINECS 223-743-4
CAS NO: 4045-44-7
Molecular Formula of 1,2,3,4,5-Pentamethylcyclopentadiene (CAS NO.4045-44-7): C₁₀H₁₆
Molecular Weight: 136.234
Molecular Structure:

Melting Point: 236 °C
ProductCategories: Alkenes ; Cyclic ; Organic Building Blocks
Index of Refraction: 1.459
Molar Refractivity: 45.79 cm3
Molar Volume: 167.2 cm3
Surface Tension: 21.2 dyne/cm
Density of 1,2,3,4,5-Pentamethylcyclopentadiene (CAS NO.4045-44-7): 0.814 g/cm3
Flash Point: 44.4 °C
Enthalpy of Vaporization: 38.99 kJ/mol
Boiling Point: 170.2 °C at 760 mmHg
Vapour Pressure: 1.97 mmHg at 25°C

1,2,3,4,5-Pentamethylcyclopentadiene Uses

1,2,3,4,5-Pentamethylcyclopentadiene is used as an in situ growth modifier chemical for the chemical vapour deposition of IRON from IRON pentacarbonyl.

1,2,3,4,5-Pentamethylcyclopentadiene Toxicity Data With Reference

1、RTECS#: CAS# 4045-44-7: None listed
2、LD50/LC50: RTECS: Not available.
3、Carcinogenicity: 1,2,3,4,5-Pentamethylcyclopentadiene - Not listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65.
4、Other: The toxicological properties have not been fully investigated.

1,2,3,4,5-Pentamethylcyclopentadiene Safety Profile

Risk Statements: 10
R10: Flammable.
Safety Statements: 16
S16: Keep away from sources of ignition.
RIDADR: UN 3295 3/PG 3
WGK Germany: 3
F: 9-23
HazardClass: 3
PackingGroup: III
HS Code: 29021990

1,2,3,4,5-Pentamethylcyclopentadiene Specification

Handling and Storage of 1,2,3,4,5-Pentamethylcyclopentadiene
Handling: Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Do not store in direct SUNLIGHT. Store in a tightly closed container. Flammables-area.

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