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CAS 10202-75-2 4-ALLYL-1,6-HEPTADIEN-4-OL molecular structure lightbox
CAS RN: 10202-75-2

4-ALLYL-1,6-HEPTADIEN-4-OL

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  • Product code: starshine_CAS10202-75-2
  • Purity/Analytical Methods: >99.0%
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10202-75-2 / 4-prop-2-enylhepta-1,6-dien-4-ol

4-Allyl-1,6-heptadien-4-ol | 4-Allylhepta-1,6-dien-4-ol | 4-Allyl-1,6-heptadiene-4-ol

Standard CAS: 10202-75-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10202-75-2
Multi CAS
No
Molecular Formula
C10H16O
Molecular Weight
152.230000
Exact Mass
152.120115
SMILES
C=CCC(CC=C)(CC=C)O
InChI
InChI=1S/C10H16O/c1-4-7-10(11,8-5-2)9-6-3/h4-6,11H,1-3,7-9H2
InChIKey
SUXQWOWVXDXQSE-UHFFFAOYSA-N
Synonyms
4-Allyl-1,6-heptadien-4-ol 4-Allylhepta-1,6-dien-4-ol 4-Allyl-1,6-heptadiene-4-ol Triallylcarbinol 4-prop-2-enylhepta-1,6-dien-4-ol

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.39
TPSA
20.23

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
2.7
Consensus LogP
2.43
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-1.91

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 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (20%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (80%): 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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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