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CAS 13019-16-4 (E)-2-butyloct-2-enal molecular structure lightbox
CAS RN: 13019-16-4

(E)-2-butyloct-2-enal

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250422 100g Out of stock 8-10 business days Inquiry
Batchno.20251002 1g In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
Batchno.20250923 25g In stock Shanghai, Chongqing Inquiry
Batchno.20250330 5g In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS13019-16-4
  • Purity/Analytical Methods: >99.0%
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13019-16-4 / (Z)-2-butyloct-2-enal

Standard CAS: 13019-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13019-16-4
Multi CAS
No
Molecular Formula
C12H22O
Molecular Weight
182.300000
Exact Mass
182.167065
SMILES
CCCCC/C=C(/CCCC)\C=O
InChI
InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-
InChIKey
LYGMPIZYNJGJKP-BENRWUELSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
57.81
TPSA
17.07

LogP / Solubility

WLOGP
3.88
MLOGP
3.41
XLogP3
4.5
Consensus LogP
3.93
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08

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

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