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CAS 1009-62-7 2,2-Dimethyl-3-phenylpropionaldehyde molecular structure lightbox
CAS RN: 1009-62-7

2,2-Dimethyl-3-phenylpropionaldehyde

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  • Product code: starshine_CAS1009-62-7
  • Purity/Analytical Methods: >99.0%
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1009-62-7 / 2,2-dimethyl-3-phenylpropanal

2,2-Dimethyl-3-phenylpropionaldehyde | Benzenepropanal, alpha,alpha-dimethyl- | AI3-28154

Standard CAS: 1009-62-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1009-62-7
Multi CAS
Yes
Molecular Formula
C11H14O
Molecular Weight
162.230000
Exact Mass
162.104465
SMILES
CC(C)(CC1=CC=CC=C1)C=O
InChI
InChI=1S/C11H14O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
KYUNECWPKRYPJM-UHFFFAOYSA-N
Synonyms
2,2-Dimethyl-3-phenylpropionaldehyde Benzenepropanal, alpha,alpha-dimethyl- AI3-28154 Benzenepropanal, .alpha.,.alpha.-dimethyl- EINECS 213-771-5

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
49.99
TPSA
17.07

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-1.97

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 236 of 238 companies (only 0.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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