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CAS 13019-20-0 2-Methyl-3-heptanone molecular structure lightbox
CAS RN: 13019-20-0

2-Methyl-3-heptanone

Product Availability

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5 package records5 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250217 1ml / 5ml / 25ml / 100ml Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260126 1ml In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20250219 25ml In stock Shanghai, Shandong Inquiry
Batchno.20250105 5ml In stock Shanghai, Shandong, Chongqing, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260527 1ml In stock Shanghai Inquiry
  • Product code: ICTM0693
  • Purity/Analytical Methods: >95.0%(GC)
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13019-20-0 / 2-methylheptan-3-one

Standard CAS: 13019-20-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13019-20-0
Multi CAS
No
Molecular Formula
C8H16O
Molecular Weight
128.210000
Exact Mass
128.120115
SMILES
CCCCC(=O)C(C)C
InChI
InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3
InChIKey
XYYMFUCZDNNGFS-UHFFFAOYSA-N

Physical Properties

Density
0.811-0.821
Physical Description
Colourless to pale yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
39.37
TPSA
17.07

LogP / Solubility

WLOGP
2.4
MLOGP
2.1
XLogP3
2.4
Consensus LogP
2.3
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-1.8

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)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): 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
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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