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3,5,5-Trimethylhexanoyl Chloride - >90.0%(GC), high purity , CAS No.36727-29-4

COA

Grade & Purity:

≥90%(GC)

Cas Number: 36727-29-4
Molecular Weight: 176.68
MDL number: MFCD00044028
PubChem CID: 161929
PubChem SID: 488188341

In stock

Item Number

T161607

Grouped product items
SKU	Size	Availability	Price
T161607-25ml	25ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$26.90
T161607-100ml	100ml	5	$95.90
T161607-500ml	500ml	1	$430.90

View related series

Acyl halide (157) Carbonyl compound (2335)

Basic Description

Synonyms	DTXSID0049284 \| DTXCID9029140 \| EINECS 253-168-4 \| SCHEMBL82660 \| VS-02952 \| Q27294911 \| MFCD00044028 \| AKOS000120954 \| 2,4,4-TRIMETHYLHEXANOYL CHLORIDE \| NCGC00260373-01 \| 3,5,5-Trimethylhexanoyl chloride \| W-109218 \| EN300-21638 \| T0951 \| .gamma. Dodeca
Specifications & Purity	≥90%(GC)
Storage Temp	Argon charged
Shipped In	Normal
Product Description	3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) is an acid chloride. Its has been reported to be synthesized by the chlorination of isononanoic acid with thionyl chloride It can be used as a reagent in the synthesis of barbituric acid analogs，a starting material in the synthesis of α-N-fattyacyl colistin nonapeptide derivative and a reactant in the synthesis of 3,5,5-trimethylhexanamide.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organohalogen compounds
  - Class Acyl halides
    - Subclass Acyl chlorides

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Acyl halides
Subclass	Acyl chlorides
Intermediate Tree Nodes	Not available
Direct Parent	Acyl chlorides
Alternative Parents	Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
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

Pubchem Sid	488188341
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488188341
IUPAC Name	3,5,5-trimethylhexanoyl chloride
INCHI	InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKey	GEKPNPPFAYJZRD-UHFFFAOYSA-N
Smiles	CC(CC(=O)Cl)CC(C)(C)C
Isomeric SMILES	CC(CC(=O)Cl)CC(C)(C)C
WGK Germany	1
RTECS	MP4560000
PubChem CID	161929
Molecular Weight	176.68
Reaxy-Rn	506795

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

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

Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
G2114325	Certificate of Analysis	Apr 03, 2025	T161607
I2010059	Certificate of Analysis	Jul 15, 2024	T161607
B2314132	Certificate of Analysis	Feb 18, 2023	T161607
K2224816	Certificate of Analysis	Aug 05, 2022	T161607
K2224814	Certificate of Analysis	Aug 05, 2022	T161607
K2224806	Certificate of Analysis	Aug 05, 2022	T161607

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Refractive Index	1.44
Flash Point(°F)	284 °F
Flash Point(°C)	140 °C
Boil Point(°C)	190°C
Molecular Weight	176.680 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	176.097 Da
Monoisotopic Mass	176.097 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	135.000
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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