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CAS 1085699-23-5 Ethyl (2E)-3-ethoxy-2-methylprop-2-enoate, Ethyl trans-3-ethoxy-2-methylacrylate molecular structure lightbox
CAS RN: 1085699-23-5

Ethyl (2E)-3-ethoxy-2-methylprop-2-enoate, Ethyl trans-3-ethoxy-2-methylacrylate

  • Product code: SSC-009833
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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: 5g
  • Available purity: ＞97%
  • 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 1085699-23-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1085699-23-5 / ethyl (E)-3-ethoxy-2-methylprop-2-enoate

ethyl (E)-3-ethoxy-2-methylacrylate | RefChem:593149 | 812-194-1

Standard CAS: 1085699-23-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1085699-23-5
Multi CAS
Yes
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
SMILES
CCO/C=C(\C)/C(=O)OCC
InChI
InChI=1S/C8H14O3/c1-4-10-6-7(3)8(9)11-5-2/h6H,4-5H2,1-3H3/b7-6+
InChIKey
WZCHIWJCAAITIC-VOTSOKGWSA-N
Synonyms
ethyl (E)-3-ethoxy-2-methylacrylate RefChem:593149 812-194-1 (E)-Ethyl 3-ethoxy-2-methylacrylate ethyl 3-ethoxy-2-methylacrylate

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
42.02
TPSA
35.53

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-2.63

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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