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CAS 1489-56-1 1-METHYL-1,3-CYCLOHEXADIENE molecular structure lightbox
CAS RN: 1489-56-1

1-METHYL-1,3-CYCLOHEXADIENE

  • Product code: SSC-059032
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 1489-56-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Beijing Inquiry

1489-56-1 / 1-methylcyclohexa-1,3-diene

Standard CAS: 1489-56-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1489-56-1
Multi CAS
No
Molecular Formula
C7H10
Molecular Weight
94.150000
Exact Mass
94.078250
SMILES
CC1=CC=CCC1
InChI
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3
InChIKey
QMFJIJFIHIDENY-UHFFFAOYSA-N

Physical Properties

Boiling Point
118.00 to 120.00 °C. @ 760.00 mm Hg
Density
0.846-0.853 0.830-0.837
Physical Description
Colourless oily liquid; Light fruity aroma Colorless liquid, Strong lemon-lime top note
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.43
Molar refractivity
32.13
TPSA
0.0000

LogP / Solubility

WLOGP
2.28
MLOGP
2
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-1.67

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 Health Hazard Irritant
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H304 (56.5%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] 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, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 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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