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Hydroxyisohexyl 3-cyclohexene carboxaldehyde

CAT: 0804-HY-W035214-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W035214-01Size:50 mg
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Description
Hydroxyisohexyl 3-cyclohexene carboxaldehyde is a hapten probe[1].
CAS Number
31906-04-4
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Fluorescent Dye
Type
Reference compound
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/hydroxyisohexyl-3-cyclohexene-carboxaldehyde.html
Purity
97.79
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
O=CC1CC=C(CCCC(C)(O)C)CC1
Molecular Formula
C13H22O2
Molecular Weight
210.31
Precautions
H302, H315, H319, H335
References & Citations
[1]Ryan J Schutte, et al. Molecular docking predictions of fragrance binding to human leukocyte antigen molecules. Contact Dermatitis. 2019 Sep;81 (3) :174-183.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Liral

structure in first source

CAS Number31906-04-4
PubChem CID91604
IUPAC Name4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
Molecular FormulaC13H22O2
Molecular Weight210.31
XLogP1.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity241
SMILES
CC(C)(CCCC1=CCC(CC1)C=O)O
InChI
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3
InChIKey
ORMHZBNNECIKOH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Liral
CAS: 31906-04-4
CID: 91604
Formula: C13H22O2
MW: 210.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.31
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass210.161979940
Monoisotopic Mass210.161979940
Topological Polar Surface Area37.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity241
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T21045-01Hydroxyisohexyl 3-cyclohexene carboxaldehyde
CBA84122-013-Cyclohexene-1-carboxaldehyde
FC31087-011-Cyclohexene-1-carboxaldehyde
69160-013-Cyclohexene-1-Carboxaldehyde extrapure, 98%
H5141403-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde
AR-C08595-012-Chloro-3- (hydroxymethylene) -1-Cyclohexene-1-Carboxaldehyde
53953-011-Cyclohexene-1-Carboxaldehyde extrapure, 97%
TRC-C596438-5G2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexene-1-carboxaldehyde
FC157072-012- (4-Chlorophenyl) -4,4-dimethyl-1-cyclohexene-1-carboxaldehyde
286543-01Pyridine-3-carboxaldehyde

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