Chemical Properties of Bioallethrin (CAS 584-79-2)

InChI

InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

InChI Key

ZCVAOQKBXKSDMS-UHFFFAOYSA-N

Formula

C19H26O3

SMILES

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

Molecular Weight¹

302.41

CAS

584-79-2

Other Names

• (.+/-.)-3-Allyl-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(2-methylprop-1-enyl) cyclopropylcarboxylate
• (.+/-.)-Allelrethonyl (.+/-.)-cis,trans-chrysanthemate
• (RS)-3-Allyl-2-methyl-4-oxocyclopent-2-enyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
• 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one ester of 2,2-dimethyl-3-(2-methyl propenyl) cyclopropane carboxylic acid
• 2-Methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate
• 3-Allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate
• 3-Allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate
• 3-Allyl-4-methyl-2-oxo-3-cyclopenten-1-yl ester of 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid
• Allethrin
• Allethrin-1
• Allethrine
• Alleviate
• Allyl cinerin I
• Allyl homolog of cinerin I
• Bioaletrina
• Chrysanthemummonocarboxylic acid, 3-allyl-3-methyl-4-oxo-2-cyclopenten-1-yl ester
• Cinerin I allyl homolog
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, 2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl ester
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, d-trans-
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopentene-1-yl ester
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one
• D,L-2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one-D,L-chrysanthemum monocarboxylate
• ENT 16275
• ENT 17510
• Exthrin
• FDA 1446
• FMC 249
• Matox
• NIA 249
• Necarboxylic acid
• Pallethrine
• Pynamin
• Pynamin-forte
• Pyresin
• Pyresyn
• Pyrethrin
• RU 27436
• dl-Allethrin
• trans-Allethrin
• trans-Bioallethrin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.81	kJ/mol	Joback Calculated Property
logPoct/wat	4.002		Crippen Calculated Property
McVol	252.960	ml/mol	McGowan Calculated Property
Inp	[2034.00; 2065.00]
Inp	2034.00		NIST
Inp	2053.00		NIST
Inp	2065.00		NIST
Inp	2034.00		NIST
Inp	2065.00		NIST
Tfus	277.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[350.15; 893.73]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-8.18690e+01
Coefficient B			1.93220e+00
Coefficient C			-1.40280e-03
Coefficient D			4.46200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	350.15	J/mol×K	273.00	Calculated Property
Cp,gas	445.88	J/mol×K	353.78	Calculated Property
Cp,gas	529.49	J/mol×K	434.56	Calculated Property
Cp,gas	602.38	J/mol×K	515.33	Calculated Property
Cp,gas	665.97	J/mol×K	596.11	Calculated Property
Cp,gas	721.67	J/mol×K	676.89	Calculated Property
Cp,gas	770.88	J/mol×K	757.67	Calculated Property
Cp,gas	815.02	J/mol×K	838.44	Calculated Property
Cp,gas	855.50	J/mol×K	919.22	Calculated Property
Cp,gas	893.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bioallethrin.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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