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CAS 1039948-89-4 4-(2-hydroxyethoxy)-3,5-dimethylbenzaldehyde molecular structure lightbox
CAS RN: 1039948-89-4

4-(2-hydroxyethoxy)-3,5-dimethylbenzaldehyde

  • Product code: SSC-005692
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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, 0.1g, 0.25g
  • 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 1039948-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 2 In Stock Shanghai Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1039948-89-4 / 4-(2-hydroxyethoxy)-3,5-dimethylbenzaldehyde

4-(2-Hydroxyethoxy)-3,5-dimethylbenzaldehyde | MFCD11188381 | 4-(2-hydroxyethoxy)-3,5-dimethyl-benzaldehyde

Standard CAS: 1039948-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1039948-89-4
Multi CAS
Yes
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
SMILES
CC1=CC(=CC(=C1OCCO)C)C=O
InChI
InChI=1S/C11H14O3/c1-8-5-10(7-13)6-9(2)11(8)14-4-3-12/h5-7,12H,3-4H2,1-2H3
InChIKey
PBIWVVONGPLSAJ-UHFFFAOYSA-N
Synonyms
4-(2-Hydroxyethoxy)-3,5-dimethylbenzaldehyde MFCD11188381 4-(2-hydroxyethoxy)-3,5-dimethyl-benzaldehyde 4-(2-hydroxyethoxy)-3,5-dimethyl benzaldehyde 4-(2-hydroxy ethoxy)-3,5-dimethyl benzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.88
TPSA
46.53

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.85

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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