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2-Isopropyl-5-methylhexyl Acetate - >98.0%(GC), high purity , CAS No.40853-55-2

COA

Grade & Purity:

≥98%(GC)

Cas Number: 40853-55-2
Molecular Weight: 200.32
PubChem CID: 524263

In stock

Item Number

I157722

Grouped product items
SKU	Size	Availability	Price	Qty
I157722-5ml	5ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
I157722-25ml	25ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$29.90

Discover 2-Isopropyl-5-methylhexyl Acetate by Aladdin Scientific in >98.0%(GC) for only $9.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	2-Isopropyl-5-methylhexyl acetate \| 40853-55-2 \| tetrahydrolavandulyl acetate \| (5-methyl-2-propan-2-ylhexyl) acetate \| Acetic Acid 2-Isopropyl-5-methylhexyl Ester \| ACETICACID2-ISOPROPYL-5-METHYLHEXYLESTER \| EINECS 255-112-4 \| 5-methyl-2-(propan-2-yl)hexyl acetate \| 1-H
Specifications & Purity	≥98%(GC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Carboxylic acid derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(5-methyl-2-propan-2-ylhexyl) acetate
INCHI	InChI=1S/C12H24O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9-10,12H,6-8H2,1-5H3
InChIKey	QLFSGYMLVZGFJT-UHFFFAOYSA-N
Smiles	CC(C)CCC(COC(=O)C)C(C)C
Isomeric SMILES	CC(C)CCC(COC(=O)C)C(C)C
Molecular Weight	200.32
Reaxy-Rn	1765496
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1765496&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	220°C(lit.)
Molecular Weight	200.320 g/mol
XLogP3	3.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	200.178 Da
Monoisotopic Mass	200.178 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	162.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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