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CAS 597-31-9 3-Hydroxy-2,2-dimethylpropanal molecular structure lightbox
CAS RN: 597-31-9

3-Hydroxy-2,2-dimethylpropanal

  • Product code: SSC-168228
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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, 10g, 25g, 100g, 500g, 1000g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 597-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
10g >97% 5 In Stock Hong Kong Inquiry
25g >97% 5 In Stock Shanghai Inquiry
100g >97% 5 In Stock Shenzhen Inquiry
500g >97% 0 Out of Stock Hong Kong Inquiry
1000g >97% 0 Out of Stock Shenzhen Inquiry

597-31-9 / 3-hydroxy-2,2-dimethylpropanal

Standard CAS: 597-31-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
597-31-9
Multi CAS
Yes
Molecular Formula
C5H10O2
Molecular Weight
102.130000
Exact Mass
102.068080
InChI
InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
InChIKey
JJMOMMLADQPZNY-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid; mp = 30-33 deg C
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
26.93
TPSA
37.3

LogP / Solubility

WLOGP
0.2
MLOGP
0.17
XLogP3
-0.1
Consensus LogP
0.09
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very 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)
-3.2

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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