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CAS 115595-27-2 4-(3-Butenyloxy)benzoic Acid molecular structure lightbox
CAS RN: 115595-27-2

4-(3-Butenyloxy)benzoic Acid

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260101 1g In stock Inquiry
Batchno.20250607 25g In stock Inquiry
Batchno.20250419 5g In stock Inquiry
  • Product code: SSC-015353
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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: ≥98%
  • 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 115595-27-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

115595-27-2 / 4-but-3-enoxybenzoic acid

4-(3-Butenyloxy)benzoic acid | DTXSID30337750 | RefChem:513115

Standard CAS: 115595-27-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115595-27-2
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
C=CCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H12O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2,4-7H,1,3,8H2,(H,12,13)
InChIKey
QXZIOUAINSTHGI-UHFFFAOYSA-N
Synonyms
4-(3-Butenyloxy)benzoic acid DTXSID30337750 RefChem:513115 DTXCID10288837 678-004-2

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.71
TPSA
46.53

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
3.1
Consensus LogP
2.5
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.23

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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