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CAS 1170735-91-7 ethyl 4-hydroxy-4-methylcyclohexanecarboxylate molecular structure lightbox
CAS RN: 1170735-91-7

ethyl 4-hydroxy-4-methylcyclohexanecarboxylate

  • Product code: SSC-016899
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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: 0.25g, 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 1170735-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1170735-91-7 / ethyl 4-hydroxy-4-methylcyclohexane-1-carboxylate

ethyl 4-hydroxy-4-methylcyclohexane-1-carboxylate | RefChem:595435 | 963-409-1

Standard CAS: 1170735-91-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1170735-91-7
Multi CAS
No
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
SMILES
CCOC(=O)C1CCC(CC1)(C)O
InChI
InChI=1S/C10H18O3/c1-3-13-9(11)8-4-6-10(2,12)7-5-8/h8,12H,3-7H2,1-2H3
InChIKey
JKALPDWAEURSNZ-UHFFFAOYSA-N
Synonyms
ethyl 4-hydroxy-4-methylcyclohexane-1-carboxylate RefChem:595435 963-409-1 ethyl 4-hydroxy-4-methylcyclohexanecarboxylate (1R,4r)-ethyl 4-hydroxy-4-methylcyclohexanecarboxylate

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.21
TPSA
46.53

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.2
Consensus LogP
1.33
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.8

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
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
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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