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CAS 106-29-6 GERANYL BUTYRATE molecular structure lightbox
CAS RN: 106-29-6

GERANYL BUTYRATE

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  • Product code: starshine_CAS106-29-6
  • Purity/Analytical Methods: >99.0%
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106-29-6 / [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate

3,7-Dimethyl-2,6-octadienyl Butyrate | 3,7-dimethylocta-2,6-dienyl butanoate | RefChem:487707

Standard CAS: 106-29-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
106-29-6
Multi CAS
Yes
Molecular Formula
C14H24O2
Molecular Weight
224.340000
Exact Mass
224.177630
SMILES
CCCC(=O)OC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
InChIKey
ZSBOMYJPSRFZAL-JLHYYAGUSA-N
Synonyms
3,7-Dimethyl-2,6-octadienyl Butyrate 3,7-dimethylocta-2,6-dienyl butanoate RefChem:487707 808-093-7 3,7-dimethylocta-2,6-dien-1-yl butanoate

Physical Properties

Density
0.889-0.904
Physical Description
colourless to pale yellow liquid/fruity, rose-like odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
68.29
TPSA
26.3

LogP / Solubility

WLOGP
4.02
MLOGP
3.54
XLogP3
4.3
Consensus LogP
3.95
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1609 of 1703 companies (only 5.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website. H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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