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CAS 111-80-8 Methyl 2-Nonynoate molecular structure lightbox
CAS RN: 111-80-8

Methyl 2-Nonynoate

Product Availability

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6 package records6 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251129 100ml In stock Inquiry
Batchno.20260412 1ml In stock Inquiry
Batchno.20260112 25ml In stock Inquiry
Batchno.20251231 5ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260419 5ml / 25ml / 100ml / 500ml Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250921 5ml / 25ml / 100ml Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-011903
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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 111-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

111-80-8 / methyl non-2-ynoate

Methyl 2-nonynoate | Methyl non-2-ynoate | Methyl octine carbonate

Standard CAS: 111-80-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
111-80-8
Multi CAS
No
Molecular Formula
C10H16O2
Molecular Weight
168.230000
Exact Mass
168.115030
SMILES
CCCCCCC#CC(=O)OC
InChI
InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
InChIKey
NTLJTUMJJWVCTL-UHFFFAOYSA-N
Synonyms
Methyl 2-nonynoate Methyl non-2-ynoate Methyl octine carbonate 2-Nonynoic acid methyl ester 2-NONYNOIC ACID, METHYL ESTER

Physical Properties

Boiling Point
121.00 to 122.00 °C. @ 20.00 mm Hg
Density
0.913-0.916
Physical Description
Liquid Colourless oily liquid; Peach, violet aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
48.55
TPSA
26.3

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
3.7
Consensus LogP
2.57
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.23

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)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (74.8%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.8%): May cause an allergic skin reaction [Warning Sensitization, Skin] H400 (74.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H412 (74.9%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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