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CAS 141-16-2 CITRONELLYL BUTYRATE molecular structure lightbox
CAS RN: 141-16-2

CITRONELLYL BUTYRATE

  • Product code: SSC-051492
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 141-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

141-16-2 / 3,7-dimethyloct-6-enyl butanoate

Standard CAS: 141-16-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
141-16-2
Multi CAS
No
Molecular Formula
C14H26O2
Molecular Weight
226.350000
Exact Mass
226.193280
SMILES
CCCC(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
InChIKey
XQPZQXTWYZAXAK-UHFFFAOYSA-N

Physical Properties

Boiling Point
245.00 °C. @ 760.00 mm Hg
Density
0.873-0.883
Physical Description
colourless liquid/strong, fruity-rosy odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.79
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
68.31
TPSA
26.3

LogP / Solubility

WLOGP
4.1
MLOGP
3.61
XLogP3
4.6
Consensus LogP
4.1
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-1.19

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
2

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1598 of 1669 companies (only 4.3% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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