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CAS 7549-37-3 Citral Dimethyl Acetal (cis- and trans- mixture) molecular structure lightbox
CAS RN: 7549-37-3

Citral Dimethyl Acetal (cis- and trans- mixture)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250824 5ml / 25ml / 100ml / 500ml Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: ICTC1211
  • Purity/Analytical Methods: >90.0%(GC)
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7549-37-3 / 1,1-dimethoxy-3,7-dimethylocta-2,6-diene

Standard CAS: 7549-37-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
7549-37-3
Multi CAS
Yes
Molecular Formula
C12H22O2
Molecular Weight
198.300000
Exact Mass
198.161980
InChI
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3
InChIKey
ZSKAJFSSXURRGL-UHFFFAOYSA-N

Physical Properties

Density
0.881-0.893
Physical Description
colourless to yellowish liquid with a mild, fresh, citrus, herbaceous odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
60.23
TPSA
18.46

LogP / Solubility

WLOGP
3.3
MLOGP
2.9
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly 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)
-1.59

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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