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CAS 110086-93-6 4-ACETOXY-4-METHYL-1-PENTANAL molecular structure lightbox
CAS RN: 110086-93-6

4-ACETOXY-4-METHYL-1-PENTANAL

  • Product code: SSC-011328
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110086-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Hong Kong Inquiry

110086-93-6 / (2-methyl-5-oxopentan-2-yl) acetate

4-ACETOXY-4-METHYL-1-PENTANAL | 2-Methyl-5-oxopentan-2-yl acetate | Acetic acid 1,1-dimethyl-4-oxo-butyl ester

Standard CAS: 110086-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110086-93-6
Multi CAS
No
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
CC(=O)OC(C)(C)CCC=O
InChI
InChI=1S/C8H14O3/c1-7(10)11-8(2,3)5-4-6-9/h6H,4-5H2,1-3H3
InChIKey
CCVZQYSFWDNPSH-UHFFFAOYSA-N
Synonyms
4-ACETOXY-4-METHYL-1-PENTANAL 2-Methyl-5-oxopentan-2-yl acetate Acetic acid 1,1-dimethyl-4-oxo-butyl ester (2-methyl-5-oxopentan-2-yl) acetate MFCD06658283

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
41.14
TPSA
43.37

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
0.5
Consensus LogP
0.99
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
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)
-2.76

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

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