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CAS 1907-46-6 3-ETHYL-5-HEXEN-3-OL molecular structure lightbox
CAS RN: 1907-46-6

3-ETHYL-5-HEXEN-3-OL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1907-46-6
  • Purity/Analytical Methods: >99.0%
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1907-46-6 / 3-ethylhex-5-en-3-ol

Standard CAS: 1907-46-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1907-46-6
Multi CAS
No
Molecular Formula
C8H16O
Molecular Weight
128.210000
Exact Mass
128.120115
SMILES
CCC(CC)(CC=C)O
InChI
InChI=1S/C8H16O/c1-4-7-8(9,5-2)6-3/h4,9H,1,5-7H2,2-3H3
InChIKey
ZNPHYMBSDNDCCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.35
TPSA
20.23

LogP / Solubility

WLOGP
2.11
MLOGP
1.85
XLogP3
2.3
Consensus LogP
2.09
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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