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CAS 13505-34-5 2,6-HEPTANEDIONE molecular structure lightbox
CAS RN: 13505-34-5

2,6-HEPTANEDIONE

  • Product code: SSC-042921
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13505-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Shanghai Inquiry
5g >95% 2 In Stock Shenzhen Inquiry

13505-34-5 / heptane-2,6-dione

Standard CAS: 13505-34-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13505-34-5
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CC(=O)CCCC(=O)C
InChI
InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3
InChIKey
VAIFYHGFLAPCON-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
35.21
TPSA
34.14

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
-0.1
Consensus LogP
0.8
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-2.55

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
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
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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