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111-80-8

Basic Information
CAS No.: 111-80-8
Name: 2-Nonynoic acid, methylester
Molecular Structure:
Molecular Structure of 111-80-8 (2-Nonynoic acid, methylester)
Formula: C10H16 O2
Molecular Weight: 168.26
Synonyms: Methyl2-nonynoate; Methyl octine carbonate; NSC 72102
EINECS:
Density: 0.932g/cm3
Melting Point:
Boiling Point: 233.1°Cat760mmHg
Flash Point: 100.6°C
Solubility:
Appearance:
Hazard Symbols: Xi
Risk Codes: R36/38;
Safety: Moderately toxic by ingestion. Mildly toxic by skin contact. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
Transport Information:
PSA: 26.30000
LogP: 2.13320
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  • 2-Nonynoic Acid Methyl Ester

  • Casno:

    111-80-8

    2-Nonynoic Acid Methyl Ester

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  • Methyl non-2-ynoate

  • Casno:

    111-80-8

    Methyl non-2-ynoate

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  • methyl non-2-ynoate

  • Casno:

    111-80-8

    methyl non-2-ynoate

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Chemistry

IUPAC:  Methyl non-2-ynoate
 Methyl 2-nonynoate (111-80-8) is also called for 2-Nonynoic acid, methyl ester ; 4-02-00-01721 (Beilstein Handbook Reference) ; AI3-35983 ; BRN 1759870 ; EINECS 203-909-2 ; FEMA No. 2726 ; Methyl octin carbonate ; Methyl octine carbonate ; Methyl octyne carbonate ; Methyloctyne carbonate ; Methyloctyne carboxylate ; NSC 72102 ; Octynecarboxylic acid, methyl ester and so on.
Molecular Formula: C10H16O2
Molecular Weight: 168.23
EINECS: 203-909-2
LogP: ACD/LogP: 4.09
XLogP: 3.90
ALOGPS: 1.23 
ACD/LogD (pH 5.5): 4.09
ACD/LogD (pH 7.4): 4.09 
ACD/BCF (pH 5.5): 758.45 
ACD/BCF (pH 7.4): 758.45 
ACD/KOC (pH 5.5): 4009.15 
ACD/KOC (pH 7.4): 4009.15 
H bond acceptors: 2 
H bond donors: 0 
Freely Rotating Bonds: 6 
Index of Refraction: 1.446 
Molar Refractivity: 48.15 cm3 
Molar Volume: 180.3
Surface Tension: 33.1 dyne/cm 
Density: 0.932 g/cm
Flash Point: 100.6°C 
Enthalpy of Vaporization: 46.98 kJ/mol 
Boiling Point: 233.1°C at 760 mmHg 
Vapour Pressure: 0.0568 mmHg at 25°C 
The appearance of  Methyl 2-nonynoate (111-80-8) is colorless to pale yellow clear liquid.
The molecular structure of  Methyl 2-nonynoate (111-80-8):

Toxicity Data With Reference

1.    

orl-rat LD50:2220 mg/kg

    FCTXAV    Food and Cosmetics Toxicology. 13 (1975),871.
2.    

skn-rbt LD50:5000 mg/kg

    FCTXAV    Food and Cosmetics Toxicology. 13 (1975),871.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Risk Statements:  36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements:  26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
WGK Germany:  2
RTECS:  RB3450000

Specification

Treatment of  Methyl 2-nonynoate (111-80-8) in Wastewater, see as follows :
Total removal: 12.38  percent
Total biodegradation:  0.13  percent
Total sludge adsorption: 6.28  percent
Total to air: 5.97  percent
(using 10000 hr Bio P,A,S)