54406-48-3|Vaporthrin|Empenthrin|empenthrin|1-Ethinyl-2-methyl-2-penten-1-yl chrys...

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4-methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate: ChemBase ID: 127247; Molecular Formular: C18H26O2; Molecular Mass: 274.39784; Monoisotopic Mass: 274.19328007
SMILES and InChIs

SMILES:
CC/C=C(\C)/C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C
Canonical SMILES:
CC/C=C(/C(OC(=O)C1C(C1(C)C)C=C(C)C)C#C)\C
InChI:
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3
InChIKey:
YUGWDVYLFSETPE-UHFFFAOYSA-N
Cite this record CBID:127247 http://www.chembase.cn/molecule-127247.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

4-methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

IUPAC Traditional name

empenthrin

Synonyms

Vaporthrin

Empenthrin

1-Ethinyl-2-methyl-2-penten-1-yl chrysanthemate

Empenthrin

1-乙炔基-2-甲基-戊-2-烯基酯

烯炔菊酯

CAS Number

54406-48-3

EC Number

259-154-4

MDL Number

MFCD01745518

PubChem SID

162221568

PubChem CID

6434488

KEGG ID

C18524

Wikipedia Title

Empenthrin

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Sigma Aldrich	33312
PubChem	6434488
Wikipedia	Empenthrin

Data Source

Data ID

Price

Sigma Aldrich

33312

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Data Source	Data ID
PubChem	6434488
Wikipedia	Empenthrin

CALCULATED PROPERTIES

JChem

H Acceptors	1	H Donor	0
LogD (pH = 5.5)	4.440672	LogD (pH = 7.4)	4.440672
Log P	4.440672	Molar Refractivity	83.9545 cm³
Polarizability	32.350105 Å³	Polar Surface Area	26.3 Å²
Rotatable Bonds	6	Lipinski's Rule of Five	true

PROPERTIES

Safety Information Product Information Bioassay(PubChem)

RTECS

GZ1728000

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European Hazard Symbols

Nature polluting (N)	Show data source Sigma Aldrich - 33312
Harmful (Xn)	Show data source Sigma Aldrich - 33312

UN Number

3082	Show data source Sigma Aldrich - 33312

MSDS Link

Download

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German water hazard class

3	Show data source Sigma Aldrich - 33312

Hazard Class

9	Show data source Sigma Aldrich - 33312

Packing Group

3	Show data source Sigma Aldrich - 33312

Risk Statements

22-51/53

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Safety Statements

61	Show data source Sigma Aldrich - 33312

GHS Pictograms

	Show data source Sigma Aldrich - 33312
	Show data source Sigma Aldrich - 33312

GHS Signal Word

Warning

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GHS Hazard statements

H302-H411

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GHS Precautionary statements

P273	Show data source Sigma Aldrich - 33312

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

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RID/ADR

UN 3082 9/PG 3

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Storage Temperature

2-8°C

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Grade

PESTANAL®, analytical standard

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Empirical Formula (Hill Notation)

C18H26O2