Chemical Properties of Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, [1R-[1«alpha»[S*(Z)],3«beta»]]- (CAS 121-21-1)

InChI

InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-

InChI Key

ROVGZAWFACYCSP-HJWRWDBZSA-N

Formula

C21H28O3

SMILES

C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O

Molecular Weight¹

328.45

CAS

121-21-1

Other Names

• (+)-Pyrethronyl (+)-trans-chrysanthemate
• Chrysanthemummonocarboxylic acid pyrethrolone ester
• Pyrethrin I
• Piretrina 1
• Pyrethrolone, chrysanthemum monocarboxylic acid ester
• Rcra waste number P008
• (1S)-2-Methyl-4-oxo-3-[(2Z)-2,4-pentadienyl]-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, (1R,3R)-
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 4-hydroxy-3-methyl-2-(2,4-pentadienyl)-2-cyclopenten-1-one
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadienyl-2-cyclopenten-1-yl ester, (1R,3R)-
• 2-methyl-4-oxo-3-(penta-2,4-dienyl)cyclopent-2-enyl [1R-[1«alpha»[S*(Z)],3«beta»]]-chrysanthemate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5475		Relay (1.0) Calculated Property
ΔfG°	96.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-448.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.62	kJ/mol	Joback Calculated Property
ΔvapH°	91.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-4.47		Relay (1.0) Calculated Property
logPoct/wat	4.558		Crippen Calculated Property
McVol	276.840	ml/mol	McGowan Calculated Property
Pc	1364.66	kPa	Joback Calculated Property
Inp	[2297.00; 2314.00]
Inp	2314.00		NIST
Inp	2297.00		NIST
Inp	2314.00		NIST
Tboil	596.45	K	Relay (1.0) Calculated Property
Tc	845.36	K	Relay (1.0) Calculated Property
Tfus	372.84	K	Relay (1.0) Calculated Property
Vc	0.934	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[886.31; 1003.91]	J/mol×K	[850.91; 1073.70]
Cp,gas	886.31	J/mol×K	850.91	Joback Calculated Property
Cp,gas	906.77	J/mol×K	888.04	Joback Calculated Property
Cp,gas	926.67	J/mol×K	925.17	Joback Calculated Property
Cp,gas	946.18	J/mol×K	962.31	Joback Calculated Property
Cp,gas	965.45	J/mol×K	999.44	Joback Calculated Property
Cp,gas	984.64	J/mol×K	1036.57	Joback Calculated Property
Cp,gas	1003.91	J/mol×K	1073.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, [1R-[1«alpha»[S*(Z)],3«beta»]]-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.