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Cas Database

Name	Methyl 2-octynoate	EINECS	203-836-6
CAS No.	111-12-6	Density	0.92 g/mL at 25 °C(lit.)
PSA	26.30000	LogP	1.74310
Solubility	Almost insoluble in water	Melting Point	N/A
Formula	C9H14 O2	Boiling Point	217-220 °C(lit.)
Molecular Weight	154.209	Flash Point	192 °F
Transport Information	N/A	Appearance	colorless liquid
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.	Risk Codes	22-38
Molecular Structure		Hazard Symbols	Xn
Synonyms	Folione;Methyl 2-octynate; Methyl 2-octynoate; Methyl pentylacetylenecarboxylate; NSC72098; Vert de violette, artificial	Article Data	17

Methyl 2-octynoate Synthetic route

: 628-71-7
1-Heptyne

: 79-22-1
methyl chloroformate

: 111-12-6
methyl 2-octynoate

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran 1.) -78 deg C, 30 min, 2.) -78 deg C to r.t., 15 min;	97%

: 186581-53-3, 908094-01-9
diazomethane

: 5663-96-7
oct-2-ynoic acid

: 111-12-6
methyl 2-octynoate

Conditions

Conditions	Yield
In diethyl ether	95%
In diethyl ether	10.03 g

: 5663-96-7
oct-2-ynoic acid

: 74-88-4
methyl iodide

: 111-12-6
methyl 2-octynoate

Conditions

Conditions	Yield
With cesium fluoride In N,N-dimethyl-formamide at 10 - 15℃; for 24h;	90%

: 67-56-1
methanol

: 628-71-7
1-Heptyne

: 201230-82-2
carbon monoxide

: 111-12-6
methyl 2-octynoate

Conditions

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.

: 93296-09-4
4-methoxyphenylzinc chloride

: 176246-52-9
methyl (E)-2,3-dibromo-2-octenoate

A: 111-12-6
methyl 2-octynoate

B: 2132-80-1
4,4'-Dimethoxybiphenyl

C: methyl (E)-2-bromo-3-(4-methoxyphenyl)-2-octenoate

D: (Z)-2,3-Bis-(4-methoxy-phenyl)-oct-2-enoic acid methyl ester

Conditions

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

...Expand

: 68113-72-4
1-octynylzinc chloride

: 176246-52-9
methyl (E)-2,3-dibromo-2-octenoate

A: 111-12-6
methyl 2-octynoate

B: methyl (E)-2-bromo-4-pentyl-2-undecen-4-ynoate

C: (Z)-2-Oct-1-ynyl-3-pentyl-undec-2-en-4-ynoic acid methyl ester

Conditions

Conditions	Yield
With palladium diacetate; triphenyl-arsane In tetrahydrofuran at 20℃; for 23h;	A n/a B 57% C n/a

: 133472-27-2
4-fluorophenylzinc chloride

: 176246-52-9
methyl (E)-2,3-dibromo-2-octenoate

A: 111-12-6
methyl 2-octynoate

B: 398-23-2
4,4'-difluorobiphenyl

C: methyl (E)-2-bromo-3-(4-fluorophenyl)-2-octenoate

D: (Z)-2,3-Bis-(4-fluoro-phenyl)-oct-2-enoic acid methyl ester

Conditions

Conditions	Yield
With palladium diacetate; triphenyl-arsane In tetrahydrofuran at 20℃; for 24h;	A n/a B n/a C 56% D n/a

...Expand

: (2-methoxymethoxy)phenylzinc chloride

: 176246-52-9
methyl (E)-2,3-dibromo-2-octenoate

A: 111-12-6
methyl 2-octynoate

B: 121169-22-0
2,2'-bis(methoxymethoxy)-1,1'-biphenyl

C: methyl (E)-2-bromo-3-<(2-methoxymethoxy)phenyl>-2-octenoate

D: (Z)-2,3-Bis-(2-methoxymethoxy-phenyl)-oct-2-enoic acid methyl ester

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20℃; for 71h;	A n/a B n/a C 43% D n/a

...Expand

: 67-56-1
methanol

: 35087-30-0
5-pentyl-2,4-dihydro-3H-pyrazol-3-one

: 111-12-6
methyl 2-octynoate

Conditions

Conditions	Yield
With lead(IV) acetate for 0.25h;	38%

: 67-56-1
methanol

: 5663-96-7
oct-2-ynoic acid

: 111-12-6
methyl 2-octynoate

Conditions

Conditions	Yield
With sulfuric acid
With hydrogenchloride	8.9 g

Methyl 2-octynoate Chemical Properties

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):

Methyl 2-octynoate Toxicity Data With Reference

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.

Methyl 2-octynoate Consensus Reports

Reported in EPA TSCA Inventory.

Methyl 2-octynoate Safety Profile

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

Methyl 2-octynoate Specification

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)

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