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CAS 1119-06-8 HEXYLHEPTANOATE) molecular structure lightbox
CAS RN: 1119-06-8

HEXYLHEPTANOATE)

  • Product code: SSC-012366
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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: 1g
  • 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 1119-06-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1119-06-8 / hexyl heptanoate

hexyl heptanoate | Heptanoic acid, hexyl ester | Hexyl enanthate

Standard CAS: 1119-06-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1119-06-8
Multi CAS
Yes
Molecular Formula
C13H26O2
Molecular Weight
214.340000
Exact Mass
214.193280
SMILES
CCCCCCC(=O)OCCCCCC
InChI
InChI=1S/C13H26O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey
IFOGOHVJHKKYCT-UHFFFAOYSA-N
Synonyms
hexyl heptanoate Heptanoic acid, hexyl ester Hexyl enanthate 1-Hexyl heptanoate FEMA No. 4337

Physical Properties

Density
0.860-0.865 (20°)
Physical Description
Liquid; Herbaceous aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
63.86
TPSA
26.3

LogP / Solubility

WLOGP
4.08
MLOGP
3.59
XLogP3
4.9
Consensus LogP
4.19
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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)
-1.13

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

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