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CAS 111-79-5 Methyl trans-2-nonenoate molecular structure lightbox
CAS RN: 111-79-5

Methyl trans-2-nonenoate

  • Product code: SSC-011902
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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 111-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

111-79-5 / methyl (E)-non-2-enoate

Nonenoic acid, methyl ester | NCIOpen2_000820 | 2-nonenoic acid methyl ester

Standard CAS: 111-79-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
111-79-5
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
SMILES
CCCCCC/C=C/C(=O)OC
InChI
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
InChIKey
ZWNPUELCBZVMDA-CMDGGOBGSA-N
Synonyms
Nonenoic acid, methyl ester NCIOpen2_000820 2-nonenoic acid methyl ester SCHEMBL874683 SCHEMBL16288895

Physical Properties

Density
0.893-0.900 (20°)
Physical Description
Colourless or light-yellow liquid; Green, violet aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
49.92
TPSA
26.3

LogP / Solubility

WLOGP
2.69
MLOGP
2.36
XLogP3
3.5
Consensus LogP
2.85
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.72
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)
-1.85

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)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1597 of 1700 companies (only 6.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website. H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (33.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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