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CAS 10250-48-3 METHYL TERT-BUTYLACETATE molecular structure lightbox
CAS RN: 10250-48-3

METHYL TERT-BUTYLACETATE

  • Product code: SSC-003744
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 10250-48-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

10250-48-3 / methyl 3,3-dimethylbutanoate

Methyl 3,3-dimethylbutyrate | EINECS 233-590-5 | DTXSID70145199

Standard CAS: 10250-48-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10250-48-3
Multi CAS
Yes
Molecular Formula
C7H14O2
Molecular Weight
130.180000
Exact Mass
130.099380
SMILES
CC(C)(C)CC(=O)OC
InChI
InChI=1S/C7H14O2/c1-7(2,3)5-6(8)9-4/h5H2,1-4H3
InChIKey
DXBOTVWRXLQVMG-UHFFFAOYSA-N
Synonyms
Methyl 3,3-dimethylbutyrate EINECS 233-590-5 DTXSID70145199 RefChem:814638 DTXCID4067690

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.09
TPSA
26.3

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.8
Consensus LogP
1.6
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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