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CAS 13994-57-5 3-METHOXY-3-METHYL-1-BUTYNE molecular structure lightbox
CAS RN: 13994-57-5

3-METHOXY-3-METHYL-1-BUTYNE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250502 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-050425
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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 13994-57-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

13994-57-5 / 3-methoxy-3-methylbut-1-yne

Standard CAS: 13994-57-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13994-57-5
Multi CAS
No
Molecular Formula
C6H10O
Molecular Weight
98.140000
Exact Mass
98.073165
SMILES
CC(C)(C#C)OC
InChI
InChI=1S/C6H10O/c1-5-6(2,3)7-4/h1H,2-4H3
InChIKey
ZYDXBIXQPLRRIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
29.92
TPSA
9.23

LogP / Solubility

WLOGP
1.04
MLOGP
0.91
XLogP3
0.8
Consensus LogP
0.92
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-2.58

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

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids] H226 (50%): Flammable liquid and vapor [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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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