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CAS 135011-13-1 ethyl(R)-6-hydroxy-3-methylhexanoate molecular structure lightbox
CAS RN: 135011-13-1

ethyl(R)-6-hydroxy-3-methylhexanoate

  • Product code: SSC-042870
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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 135011-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

135011-13-1 / ethyl (3R)-6-hydroxy-3-methylhexanoate

Standard CAS: 135011-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135011-13-1
Multi CAS
No
Molecular Formula
C9H18O3
Molecular Weight
174.240000
Exact Mass
174.125594
SMILES
CCOC(=O)C[C@H](C)CCCO
InChI
InChI=1S/C9H18O3/c1-3-12-9(11)7-8(2)5-4-6-10/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKey
SSJQOTXWMLWHOK-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.73
TPSA
46.53

LogP / Solubility

WLOGP
1.35
MLOGP
1.18
XLogP3
1.2
Consensus LogP
1.24
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.63
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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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