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CAS 1120-97-4 4-Methyl-1,3-dioxane molecular structure lightbox
CAS RN: 1120-97-4

4-Methyl-1,3-dioxane

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251009 100g In stock Shanghai Inquiry
Batchno.20251203 25g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250906 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250319 1ml / 5ml / 25ml Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: ICTM0209
  • Purity/Analytical Methods: >99.0%(GC)
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1120-97-4 / 4-methyl-1,3-dioxane

4-Methyl-1,3-dioxane | 4-METHYLDIOXANE | 1,3-Dioxane, 4-methyl-

Standard CAS: 1120-97-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1120-97-4
Multi CAS
No
Molecular Formula
C5H10O2
Molecular Weight
102.130000
Exact Mass
102.068080
SMILES
CC1CCOCO1
InChI
InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3
InChIKey
INCCMBMMWVKEGJ-UHFFFAOYSA-N
Synonyms
4-Methyl-1,3-dioxane 4-METHYLDIOXANE 1,3-Dioxane, 4-methyl- NSC 292 EINECS 214-323-1

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
25.98
TPSA
18.46

LogP / Solubility

WLOGP
0.77
MLOGP
0.67
XLogP3
0.6
Consensus LogP
0.68
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.96
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H315 (93.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (93.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (91.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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