CAS RN: 19549-98-5
3,6-Dimethyl-1-heptyn-3-ol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 1ml | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTD1266
- Purity/Analytical Methods: >98.0%(GC)
19549-98-5 / 3,6-dimethylhept-1-yn-3-ol
Basic Information
CAS
19549-98-5
Multi CAS
No
Molecular Formula
C9H16O
Molecular Weight
140.220000
Exact Mass
140.120115
SMILES
CC(C)CCC(C)(C#C)O
InChI
InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
InChIKey
COWFALGRNJAHKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.53
TPSA
20.23
LogP / Solubility
WLOGP
1.81
MLOGP
1.58
XLogP3
1.9
Consensus LogP
1.76
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.29
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
2
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (95.7%): 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
