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2,6,6-Trimethyl-1,3-Cyclohexadiene-1-Carboxaldehyde - 80%, high purity , CAS No.116-26-7

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2,6,6-Trimethyl-1,3-Cyclohexadiene-1-Carboxaldehyde - 80%, high purity , CAS No.116-26-7

COA

Grade & Purity:

≥80%

Cas Number: 116-26-7
Molecular Weight: 150.22
MDL number: MFCD00209531
PubChem CID: 61041
PubChem SID: 504753742

In stock

Item Number

B301612

Grouped product items
SKU	Size	Availability	Price	Qty
B301612-5g	5g	3	$199.90
B301612-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$789.90

Basic Description

Synonyms	DEHYDRO-.BETA.-CYCLOCITRAL \| 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde \| FEMA 3389 \| CHEBI:53169 \| MFCD00209531 \| AKOS022504707 \| FT-0631664 \| 2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9CI \| D78038 \| 2,6,6-Trimethyl-1,3-cyclohexadienal \| 2
Specifications & Purity	≥80%
Shipped In	Normal
Product Description	Safranal is the characteristic volatile aroma compound of saffron .

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organic oxides

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organic oxides
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Organic oxides
Alternative Parents	Hydrocarbon derivatives Aldehydes
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
External Descriptors	an apocarotenoid
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

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Helicobacter pylori (3113 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504753742
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504753742
IUPAC Name	2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
INCHI	InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
InChIKey	SGAWOGXMMPSZPB-UHFFFAOYSA-N
Smiles	CC1=C(C(CC=C1)(C)C)C=O
Isomeric SMILES	CC1=C(C(CC=C1)(C)C)C=O
Molecular Weight	150.22
Reaxy-Rn	1932918
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1932918&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

3 results found

Lot Number	Certificate Type	Date	Item
D2115082	Certificate of Analysis	Apr 10, 2023	B301612
F23021153	Certificate of Analysis	Apr 10, 2023	B301612
D2115084	Certificate of Analysis	Apr 10, 2023	B301612

Chemical and Physical Properties

Refractive Index	1.5210-1.5300
Boil Point(°C)	70°C/1mmHg
Molecular Weight	150.220 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	150.104 Da
Monoisotopic Mass	150.104 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	231.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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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