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CAS 1740-74-5 1 1-DIETHOXY-3-METHYL-2-BUTENE 97 molecular structure lightbox
CAS RN: 1740-74-5

1 1-DIETHOXY-3-METHYL-2-BUTENE 97

  • Product code: SSC-076374
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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 1740-74-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1740-74-5 / 1,1-diethoxy-3-methylbut-2-ene

Standard CAS: 1740-74-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1740-74-5
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
SMILES
CCOC(C=C(C)C)OCC
InChI
InChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h7,9H,5-6H2,1-4H3
InChIKey
SFUKGEREDDIOED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
46.47
TPSA
18.46

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
2.3
Consensus LogP
2.24
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-2.02

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

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