CAS 10602-36-5 4,4-DIMETHOXY-1-BUTENE molecular structure

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CAS RN: 10602-36-5

4,4-DIMETHOXY-1-BUTENE

Product code: SSC-007686

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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 10602-36-5
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥95%	0 Out of Stock	Beijing	Inquiry

10602-36-5 / 4,4-diethoxybut-1-ene

4,4-diethoxybut-1-ene | DTXSID80292502 | RefChem:507217

Standard CAS: 10602-36-5 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10602-36-5

Multi CAS

Yes

Molecular Formula

C8H16O2

Molecular Weight

144.210000

Exact Mass

144.115030

SMILES

CCOC(CC=C)OCC

InChI

InChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,8H,1,5-7H2,2-3H3

InChIKey

PRCYIYOCMALJCX-UHFFFAOYSA-N

Synonyms

4,4-diethoxybut-1-ene DTXSID80292502 RefChem:507217 DTXCID10243643 626-612-3

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.75

Rotatable bonds

H-bond acceptors

Molar refractivity

41.85

TPSA

18.46

LogP / Solubility

WLOGP

1.96

MLOGP

1.72

XLogP3

1.9

Consensus LogP

1.86

Log S (ESOL)

-1.57

Class (ESOL)

Soluble

Log S (Ali)

-2.16

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.95

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.21

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Flammable Irritant

Signal

Warning

GHS Hazard Statements

H226 (100%): 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