[email protected]
CAS 16537-05-6 Cyclohexanecarboxylic acid, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 16537-05-6

Cyclohexanecarboxylic acid, 1,1-diMethylethyl ester

  • Product code: SSC-072246
GET A QUOTE
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
Request Bulk Quote

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 16537-05-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

16537-05-6 / tert-butyl cyclohexanecarboxylate

Standard CAS: 16537-05-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16537-05-6
Multi CAS
No
Molecular Formula
C11H20O2
Molecular Weight
184.270000
Exact Mass
184.146330
SMILES
CC(C)(C)OC(=O)C1CCCCC1
InChI
InChI=1S/C11H20O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKey
WFYWVWNFVSGLFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.42
TPSA
26.3

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
3.2
Consensus LogP
2.89
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (100%): Combustible liquid [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, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us