(+)-Trans-Allethrin

CAS: 28434-00-6 · C19H26O3

2D Structure

Loading 3D structure...

CAS Registry Number

28434-00-6

SMILES

C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O

InChI Key

ZCVAOQKBXKSDMS-PVAVHDDUSA-N

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/t14-,16+,17+/m1/s1

(+)-Trans-Allethrin Common Name
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (1S)-2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl ester, (1R,3R)- Synonym
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, [1R-[1α(S*),3β]]- Synonym
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, trans-(+)-, ester with (+)-2-allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one Synonym
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester, (1R,3R)- Synonym
d-trans-Allethrin Synonym
d-Allethrolone chrysanthemumate Synonym
d-Allethrolone d-trans-chrysanthemate Synonym
(+)-trans-Allethrin Synonym
d-trans-(1-Methyl-2-allyl-3-oxo-1-cyclopenten-5-yl)chrysanthemumate Synonym
trans-(+)-Allethrin Synonym
AI 3-29024 Synonym
RU 16121 Synonym
Wasp Killer II Synonym
Esdepallethrine Synonym
Esdepallethrin Synonym
S-Bioallethrin Synonym
Esbioallethrin Synonym
Esbiol Synonym
Bioallethrin-S-cyclopentenyl Synonym
D-trans-Allethrin Synonym
Shieldtox Red Coil Synonym

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	302.41 g/mol	CAS Common Chemistry
	302.41400000000004 g/mol	RDKit
	302.414 g/mol	RDKit
Density	0.98 g/cm³	CAS Common Chemistry
	0.98 g/cm3	CAS Common Chemistry
Canonical SMILES	O=C(OC1C(=C(C(=O)C1)CC=C)C)C2C(C=C(C)C)C2(C)C	CAS Common Chemistry
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/t14-,16+,17+/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=ZCVAOQKBXKSDMS-PVAVHDDUSA-N	CAS Common Chemistry
Name	(+)-trans-Allethrin	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	43.370000000000005 Å²	RDKit
	43.37 Å²	RDKit
LogP	4.002000000000003	RDKit
	4.002	RDKit
Molar Refractivity	87.21000000000005 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.5789	RDKit
	0.58	chempirical lib
Exact Mass	302.18819469199997 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 302.41 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)

Other compounds with formula C19H26O3.