[email protected]
CAS 1219803-74-3 Hexanal molecular structure lightbox
CAS RN: 1219803-74-3

Hexanal

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250923 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1219803-74-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1219803-74-3 / 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one

Standard CAS: 1219803-74-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1219803-74-3
Multi CAS
No
Molecular Formula
C6H12O
Molecular Weight
112.230000
Exact Mass
112.164136
SMILES
[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D
InChIKey
JARKCYVAAOWBJS-PSDCQUMKSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
30.21
TPSA
17.07

LogP / Solubility

WLOGP
1.77
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.7
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

Customers Also Viewed

Get In Touch

Contact Us