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CAS 15798-64-8 (E)-but-2-enal molecular structure lightbox
CAS RN: 15798-64-8

(E)-but-2-enal

  • Product code: SSC-066631
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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 15798-64-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

15798-64-8 / (Z)-but-2-enal

Standard CAS: 15798-64-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15798-64-8
Multi CAS
No
Molecular Formula
C4H6O
Molecular Weight
70.090000
Exact Mass
70.041865
SMILES
C/C=C\C=O
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-
InChIKey
MLUCVPSAIODCQM-IHWYPQMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
20.88
TPSA
17.07

LogP / Solubility

WLOGP
0.76
MLOGP
0.65
XLogP3
0.5
Consensus LogP
0.64
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very 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)
-2.61

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

Safety & Transport

Pictogram(s)
Flammable Corrosive Acute Toxic Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H225: Highly Flammable liquid and vapor [Danger Flammable liquids] H301: Toxic if swallowed [Danger Acute toxicity, oral] H311: Toxic in contact with skin [Danger Acute toxicity, dermal] H315: Causes skin irritation [Warning Skin corrosion/irritation] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P332+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501

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