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CAS 78-59-1 Isophorone molecular structure lightbox
CAS RN: 78-59-1

Isophorone

Product Availability

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260630 250ml / 500ml / 2.5L / 10L / 12X500ml Confirm by inquiry Shanghai, Shandong, Chongqing, Guangdong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260617 25ml In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
Batchno.20251124 5ml In stock Shanghai, Shandong, Chongqing, Hebei Inquiry
  • Product code: SSC-187544
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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: 100g
  • 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 78-59-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

78-59-1 / 3,5,5-trimethylcyclohex-2-en-1-one

Standard CAS: 78-59-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
78-59-1
Multi CAS
No
Molecular Formula
C9H14O
Molecular Weight
138.210000
Exact Mass
138.104465
InChI
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKey
HJOVHMDZYOCNQW-UHFFFAOYSA-N

Physical Properties

Melting Point
18 °F (NTP, 1992) -8.1 °C -8 °C 17 °F
Boiling Point
419.4 °F at 760 mmHg (NTP, 1992) 215.32 °C 213.00 to 215.00 °C. @ 760.00 mm Hg 215 °C 419.4 °F
Density
0.921 at 77 °F (USCG, 1999) - Less dense than water; will float 0.9255 @ 20 °C Bulk density: 7.7 lb/gal @ 20 °C Relative density (water = 1): 0.92 0.919-0.927
Physical Description
Isophorone appears as a clear colorless liquid, with a camphor-like odor. Less dense than water and insoluble in water. Boiling point 420 °F. Flash point near 200 °F. Contact irritates skin and eyes. Toxic by ingestion. Used as a solvent and in pesticides. Liquid Colorless to white liquid with a peppermint-like odor; [NIOSH] COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. Clear colourless liquid; peppermint-like odour
Appearance
Water-white liquid Colorless to white-liquid. Clear liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
H-bond acceptors
1
Molar refractivity
41.78
TPSA
17.07

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
1.6
Consensus LogP
1.99
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-1.91

Drug-likeness / Medicinal Chemistry

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

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