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CAS 1073-13-8 4,4-Dimethyl-2-cyclohexen-1-one molecular structure lightbox
CAS RN: 1073-13-8

4,4-Dimethyl-2-cyclohexen-1-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-008834
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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: 1g, 5g, 10g, 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 1073-13-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

1073-13-8 / 4,4-dimethylcyclohex-2-en-1-one

4,4-Dimethyl-2-cyclohexen-1-one | 2-Cyclohexen-1-one, 4,4-dimethyl- | 4,4-Dimethyl-2-cyclohexenone

Standard CAS: 1073-13-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073-13-8
Multi CAS
No
Molecular Formula
C8H12O
Molecular Weight
124.180000
Exact Mass
124.088815
SMILES
CC1(CCC(=O)C=C1)C
InChI
InChI=1S/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
InChIKey
HAUNPYVLVAIUOO-UHFFFAOYSA-N
Synonyms
4,4-Dimethyl-2-cyclohexen-1-one 2-Cyclohexen-1-one, 4,4-dimethyl- 4,4-Dimethyl-2-cyclohexenone 10J1HF864Z DTXSID70147996

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.62
H-bond acceptors
1
Molar refractivity
37.16
TPSA
17.07

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
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)
-2.11

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 (16.7%): 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

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