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CAS 14113-01-0 ETHYL HYDROGEN SUBERATE molecular structure lightbox
CAS RN: 14113-01-0

ETHYL HYDROGEN SUBERATE

  • Product code: SSC-051595
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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: 5g
  • Available purity: ≥97%
  • 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 14113-01-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

14113-01-0 / 8-ethoxy-8-oxooctanoic acid

Standard CAS: 14113-01-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14113-01-0
Multi CAS
No
Molecular Formula
C10H18O4
Molecular Weight
202.250000
Exact Mass
202.120509
SMILES
CCOC(=O)CCCCCCC(=O)O
InChI
InChI=1S/C10H18O4/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)
InChIKey
KCFVQEAPUOVXTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.97
TPSA
63.6

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.7
Consensus LogP
1.8
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.57
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)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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