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CAS 106921-60-2 2,2-dimethyl-3-oxopentanal molecular structure lightbox
CAS RN: 106921-60-2

2,2-dimethyl-3-oxopentanal

  • Product code: SSC-008422
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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: 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 106921-60-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 4 In Stock Shanghai Inquiry
5g -- 2 In Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

106921-60-2 / 2,2-dimethyl-3-oxopentanal

2,2-DIMETHYL-3-OXOPENTANAL | DTXSID40452882 | RefChem:243473

Standard CAS: 106921-60-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106921-60-2
Multi CAS
Yes
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CCC(=O)C(C)(C)C=O
InChI
InChI=1S/C7H12O2/c1-4-6(9)7(2,3)5-8/h5H,4H2,1-3H3
InChIKey
PVYBKZHBCCMBPS-UHFFFAOYSA-N
Synonyms
2,2-DIMETHYL-3-OXOPENTANAL DTXSID40452882 RefChem:243473 DTXCID70403701 MFCD11846616

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
35.14
TPSA
34.14

LogP / Solubility

WLOGP
1.19
MLOGP
1.04
XLogP3
1
Consensus LogP
1.08
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-2.66

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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