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CAS 190085-41-7 Benzoic acid, 2-hydroxy-, 2-butyloctyl ester molecular structure lightbox
CAS RN: 190085-41-7

Benzoic acid, 2-hydroxy-, 2-butyloctyl ester

  • Product code: SSC-089029
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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 190085-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

190085-41-7 / 2-butyloctyl 2-hydroxybenzoate

Standard CAS: 190085-41-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190085-41-7
Multi CAS
No
Molecular Formula
C19H30O3
Molecular Weight
306.400000
Exact Mass
306.219495
SMILES
CCCCCCC(CCCC)COC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C19H30O3/c1-3-5-7-8-12-16(11-6-4-2)15-22-19(21)17-13-9-10-14-18(17)20/h9-10,13-14,16,20H,3-8,11-12,15H2,1-2H3
InChIKey
CZVOIAOPRGNENY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.16
TPSA
46.53

LogP / Solubility

WLOGP
5.33
MLOGP
4.7
XLogP3
7.9
Consensus LogP
5.98
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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