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CAS 39638-67-0 (E)-oaklactone,(trans)-3-methyloctanoicacid-γ-lactone,(+)-trans-whiskeylactone,5-butyldihydro-4-methyl-2(3H)-Furanone molecular structure lightbox
CAS RN: 39638-67-0

(E)-oaklactone,(trans)-3-methyloctanoicacid-γ-lactone,(+)-trans-whiskeylactone,5-butyldihydro-4-methyl-2(3H)-Furanone

  • Product code: SSC-147345
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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 39638-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

39638-67-0 / 5-butyl-4-methyloxolan-2-one

Standard CAS: 39638-67-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39638-67-0
Multi CAS
Yes
Molecular Formula
C9H16O2
Molecular Weight
156.220000
Exact Mass
156.115030
InChI
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKey
WNVCMFHPRIBNCW-JGVFFNPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
43.19
TPSA
26.3

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.5
Consensus LogP
2.17
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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