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CAS 110-39-4 OCTYL BUTYRATE molecular structure lightbox
CAS RN: 110-39-4

OCTYL BUTYRATE

  • Product code: SSC-011250
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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: 100g
  • Available purity: ≥97%
  • 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 110-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shenzhen Inquiry

110-39-4 / octyl butanoate

Octyl butyrate | Octyl butanoate | BUTANOIC ACID, OCTYL ESTER

Standard CAS: 110-39-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
110-39-4
Multi CAS
No
Molecular Formula
C12H24O2
Molecular Weight
200.320000
Exact Mass
200.177630
SMILES
CCCCCCCCOC(=O)CCC
InChI
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
InChIKey
PWLNAUNEAKQYLH-UHFFFAOYSA-N
Synonyms
Octyl butyrate Octyl butanoate BUTANOIC ACID, OCTYL ESTER n-Octyl butyrate Butyric acid, octyl ester

Physical Properties

Melting Point
-55.6 °C
Boiling Point
224.00 to 226.00 °C. @ 760.00 mm Hg
Density
0.8549 (30°)
Physical Description
Liquid colourless liquid with a green herbaceous, parsley odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
59.24
TPSA
26.3

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
4.2
Consensus LogP
3.71
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly 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)
-1.32

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

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 240 of 240 companies. For more detailed information, please visit ECHA C&L website.

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