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CAS 1139-13-5 Diethyl 1,1-Cyclohexanedicarboxylate molecular structure lightbox
CAS RN: 1139-13-5

Diethyl 1,1-Cyclohexanedicarboxylate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250605 100g Out of stock Inquiry
Batchno.20260114 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260617 25g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250406 5g In stock Shanghai, Shenzhen, Chengdu Inquiry
  • Product code: SSC-013874
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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: 25g
  • 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 1139-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

1139-13-5 / diethyl cyclohexane-1,1-dicarboxylate

diethyl cyclohexane-1,1-dicarboxylate | RefChem:587205 | 640-815-4

Standard CAS: 1139-13-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1139-13-5
Multi CAS
Yes
Molecular Formula
C12H20O4
Molecular Weight
228.280000
Exact Mass
228.136159
SMILES
CCOC(=O)C1(CCCCC1)C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h3-9H2,1-2H3
InChIKey
MLHUKQNAQSRVKI-UHFFFAOYSA-N
Synonyms
diethyl cyclohexane-1,1-dicarboxylate RefChem:587205 640-815-4 Diethyl 1,1-cyclohexanedicarboxylate MFCD02093457

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
58.78
TPSA
52.6

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.8
Consensus LogP
2.23
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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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