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CAS 4938-52-7 1-HEPTEN-3-OL molecular structure lightbox
CAS RN: 4938-52-7

1-HEPTEN-3-OL

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250109 10g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS4938-52-7
  • Purity/Analytical Methods: >99.0%
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4938-52-7 / hept-1-en-3-ol

Standard CAS: 4938-52-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4938-52-7
Multi CAS
No
Molecular Formula
C7H14O
Molecular Weight
114.190000
Exact Mass
114.104465
InChI
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
InChIKey
PZKFYTOLVRCMOA-UHFFFAOYSA-N

Physical Properties

Density
0.831-0.835
Physical Description
Colourless liquid; Green strong aroma at high concentration but fatty buttery aroma at low dilution
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.73
TPSA
20.23

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
2
Consensus LogP
1.74
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.31
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)
-2.19

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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