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CAS 1119-44-4 3-Hepten-2-one molecular structure lightbox
CAS RN: 1119-44-4

3-Hepten-2-one

Product Availability

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260527 1ml In stock Inquiry
Batchno.20251227 5ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250817 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-012372
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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: 10g
  • 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 1119-44-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

1119-44-4 / (E)-hept-3-en-2-one

Hept-3-en-2-one | RefChem:783559 | Heptenone

Standard CAS: 1119-44-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1119-44-4
Multi CAS
Yes
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
SMILES
CCC/C=C/C(=O)C
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey
JHHZQADGLDKIPM-AATRIKPKSA-N
Synonyms
Hept-3-en-2-one RefChem:783559 Heptenone SCHEMBL380479 orb3023286

Physical Properties

Boiling Point
63.00 °C. @ 13.00 mm Hg
Density
0.841-0.847
Physical Description
Colourless oily liquid; powerfull grassy-green pungent odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
34.73
TPSA
17.07

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
1.7
Consensus LogP
1.77
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
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)
-2.03

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (99.2%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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