Products Categories
CAS No.: | 111-12-6 |
---|---|
Name: | METHYL 2-OCTYNOATE |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C9H14 O2 |
Molecular Weight: | 154.209 |
Synonyms: | Folione;Methyl 2-octynate; Methyl 2-octynoate; Methyl pentylacetylenecarboxylate; NSC72098; Vert de violette, artificial |
EINECS: | 203-836-6 |
Density: | 0.92 g/mL at 25 °C(lit.) |
Boiling Point: | 217-220 °C(lit.) |
Flash Point: | 192 °F |
Solubility: | Almost insoluble in water |
Appearance: | colorless liquid |
Hazard Symbols: | Xn |
Risk Codes: | 22-38 |
Safety: | Moderately toxic by ingestion and skin contact. A moderate skin and eye irritant. A combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes. |
PSA: | 26.30000 |
LogP: | 1.74310 |
Conditions | Yield |
---|---|
With n-butyllithium In tetrahydrofuran 1.) -78 deg C, 30 min, 2.) -78 deg C to r.t., 15 min; | 97% |
Conditions | Yield |
---|---|
In diethyl ether | 95% |
In diethyl ether | 10.03 g |
Conditions | Yield |
---|---|
With cesium fluoride In N,N-dimethyl-formamide at 10 - 15℃; for 24h; | 90% |
Conditions | Yield |
---|---|
With sodium hydrogencarbonate; copper(ll) bromide; palladium(II) bromide at 20℃; under 760 Torr; for 2h; | 83% |
With oxygen; sodium acetate; triphenylphosphine; palladium dichloride In N,N-dimethyl-formamide at 20℃; for 48h; | 75% |
With sodium acetate; copper dichloride; palladium dichloride under 760 Torr; for 2h; Ambient temperature; | 74 % Chromat. |
4-methoxyphenylzinc chloride
methyl (E)-2,3-dibromo-2-octenoate
A
methyl 2-octynoate
B
4,4'-Dimethoxybiphenyl
Conditions | Yield |
---|---|
With palladium diacetate; triphenyl-arsane In tetrahydrofuran at 20℃; for 21.5h; Further byproducts given; | A n/a B n/a C 61% D n/a |
1-octynylzinc chloride
methyl (E)-2,3-dibromo-2-octenoate
A
methyl 2-octynoate
Conditions | Yield |
---|---|
With palladium diacetate; triphenyl-arsane In tetrahydrofuran at 20℃; for 23h; | A n/a B 57% C n/a |
4-fluorophenylzinc chloride
methyl (E)-2,3-dibromo-2-octenoate
A
methyl 2-octynoate
B
4,4'-difluorobiphenyl
Conditions | Yield |
---|---|
With palladium diacetate; triphenyl-arsane In tetrahydrofuran at 20℃; for 24h; | A n/a B n/a C 56% D n/a |
methyl (E)-2,3-dibromo-2-octenoate
A
methyl 2-octynoate
B
2,2'-bis(methoxymethoxy)-1,1'-biphenyl
Conditions | Yield |
---|---|
With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20℃; for 71h; | A n/a B n/a C 43% D n/a |
Conditions | Yield |
---|---|
With lead(IV) acetate for 0.25h; | 38% |
Conditions | Yield |
---|---|
With sulfuric acid | |
With hydrogenchloride | 8.9 g |
IUPAC: Methyl oct-2-ynoate
Methyl 2-octynoate (111-12-6) is also called for 2-Octynoic acid, methyl ester ; 4-02-00-01715 (Beilstein Handbook Reference) ; AI3-03938 ; BRN 1756887 ; EINECS 203-836-6 ; FEMA No. 2729 ; Folione ; Methyl 2-octinate ; Methyl 2-octynate ; Methyl hept-1-yne-1-carboxylate ; Methyl heptine carbonate ; Methyl pentylacetylenecarboxylate ; NSC 72098 ; Vert de violette, artificial and so on.
Molecular Formula: C9H14O2
Molecular Weight: 154.21
EINECS: 203-836-6
LogP: ACD/LogP: 3.56
XLogP: 3.30
ALOGPS: 3.08
ACD/LogD (pH 5.5): 3.56
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 5.5): 299.29
ACD/BCF (pH 7.4): 299.29
ACD/KOC (pH 5.5): 2060.62
ACD/KOC (pH 7.4): 2060.62
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 5
Heavy Atom Count: 11
Formal Charge: 0
Complexity: 171
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 0
Undefined Atom StereoCenter Count: 0
Defined Bond StereoCenter Count: 0
Undefined Bond StereoCenter Count: 0
Covalently-Bonded Unit Count: 1
Index of Refraction: 1.443
Molar Refractivity: 43.52 cm3
Molar Volume: 163.8 cm3
Surface Tension: 33.1 dyne/cm
Density: 0.94 g/cm3
Flash Point: 88.9°C
Enthalpy of Vaporization: 45.49 kJ/mol
Boiling Point: 218.5°C at 760 mmHg
Vapour Pressure: 0.125 mmHg at 25°C
The molecular structure of Methyl 2-octynoate (111-12-6):
1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 17 (1979),375. | ||
2. | orl-rat LD50:1530 mg/kg | FCTXAV Food and Cosmetics Toxicology. 17 (1979),375. | ||
3. | skn-rbt LD50:3300 mg/kg | FCTXAV Food and Cosmetics Toxicology. 17 (1979),375. |
Reported in EPA TSCA Inventory.
Moderately toxic by ingestion and skin contact. A moderate skin and eye irritant. A combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: Xn
Risk Statements: 22-38
R22: Harmful if swallowed
R38: Irritating to the skin
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36: Wear suitable protective clothing
WGK Germany: 2
RTECS: RI2735000
Treatment of Methyl 2-octynoate (111-12-6) in Wastewater,see as follows :
Total removal:8.15 percent
Total biodegradation:0.10 percent
Total sludge adsorption:3.20 percent
Total to air:4.85 percent
(using 10000 hr Bio P,A,S)