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CAS 76058-49-6 2-propylheptan-1-al molecular structure lightbox
CAS RN: 76058-49-6

2-propylheptan-1-al

  • Product code: SSC-185502
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 76058-49-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

76058-49-6 / 2-propylheptanal

Standard CAS: 76058-49-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76058-49-6
Multi CAS
Yes
Molecular Formula
C10H20O
Molecular Weight
156.260000
Exact Mass
156.151415
InChI
InChI=1S/C10H20O/c1-3-5-6-8-10(9-11)7-4-2/h9-10H,3-8H2,1-2H3
InChIKey
FEFNFOUJRMDJFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
48.6
TPSA
17.07

LogP / Solubility

WLOGP
3.18
MLOGP
2.79
XLogP3
3.6
Consensus LogP
3.19
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.41

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
2

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