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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
111-12-6 / methyl oct-2-ynoate
Methyl 2-octynoate | Folione | Methyl heptine carbonate
Basic Information
CAS
111-12-6
Multi CAS
Yes
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
CCCCCC#CC(=O)OC
InChI
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChIKey
FRLZQXRXIKQFNS-UHFFFAOYSA-N
Synonyms
Methyl 2-octynoate
Folione
Methyl heptine carbonate
Methyl 2-octynate
2-OCTYNOIC ACID, METHYL ESTER
Physical Properties
Boiling Point
217.00 to 220.00 °C. @ 760.00 mm Hg
Density
0.919-0.924
Physical Description
Colourless to slightly yellow liquid; Powerful, unpleasant odour. Violet like when diluted.
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
43.93
TPSA
26.3
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
3.2
Consensus LogP
2.16
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-2.42
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
Signal
Warning
GHS Hazard Statements
H302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
