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CAS 172611-72-2 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione molecular structure lightbox
CAS RN: 172611-72-2

2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione

Product Availability

Choose a grade to view its available package options.

7 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260503 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shandong 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250712 100g In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20250406 1g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260331 1g / 5g / 25g / 100g Out of stock 8-10 business days Inquiry
Batchno.20250625 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250622 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20260423 5g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
  • Product code: SSC-075856
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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 172611-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

172611-72-2 / 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione

Standard CAS: 172611-72-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
172611-72-2
Multi CAS
No
Molecular Formula
C13H20O3
Molecular Weight
224.300000
Exact Mass
224.141245
SMILES
CC(C)CC(=C1C(=O)CC(CC1=O)(C)C)O
InChI
InChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,14H,5-7H2,1-4H3
InChIKey
RIEWTRDZPSOAHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.14
TPSA
54.37

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.1

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): 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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