CAS 111-12-6|Methyl 2-octynoate

Introduction：Basic information about CAS 111-12-6|Methyl 2-octynoate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Chemical & Physical Properties
3. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
4. Safety Information
5. Customs
6. Articles7
7. Synonyms

Common Name	Methyl 2-octynoate
CAS Number	111-12-6	Molecular Weight	154.206
Density	0.9±0.1 g/cm3	Boiling Point	218.5±0.0 °C at 760 mmHg
Molecular Formula	C₉H₁₄O₂	Melting Point	/
MSDS	ChineseUSA	Flash Point	88.9±0.0 °C
Symbol	GHS07	Signal Word	Warning

Names

Name	Methyl 2-Octynoate
Synonym	More Synonyms

Chemical & Physical Properties

Density	0.9±0.1 g/cm3
Boiling Point	218.5±0.0 °C at 760 mmHg
Molecular Formula	C₉H₁₄O₂
Molecular Weight	154.206
Flash Point	88.9±0.0 °C
Exact Mass	154.099380
PSA	26.30000
LogP	3.56
Vapour Pressure	0.1±0.4 mmHg at 25°C
Index of Refraction	1.444
InChIKey	FRLZQXRXIKQFNS-UHFFFAOYSA-N
SMILES	CCCCCC#CC(=O)OC
Storage condition	2-8°C

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: RI2735000

CHEMICAL NAME :: 2-Octynoic acid, methyl ester

CAS REGISTRY NUMBER :: 111-12-6

BEILSTEIN REFERENCE NO. :: 1756887

LAST UPDATED :: 199709

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C9-H14-O2

MOLECULAR WEIGHT :: 154.23

WISWESSER LINE NOTATION :: 6UU1VO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,375,1979 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1530 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,375,1979

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 3300 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,375,1979 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6742 No. of Facilities: 7 (estimated) No. of Industries: 1 No. of Occupations: 5 No. of Employees: 1557 (estimated) No. of Female Employees: 276 (estimated)

Safety Information

Symbol	GHS07
Signal Word	Warning
Hazard Statements	H302-H315
Personal Protective Equipment	Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes	Xn: Harmful;
Risk Phrases	R22;R36/38
Safety Phrases	S26-S36
WGK Germany	2
RTECS	RI2735000
HS Code	2916190090

Customs

HS Code	2916190090
Summary	2916190090 unsaturated acyclic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:6.5%。general tariff:30.0%

Articles7

Allergic contact dermatitis from methyl heptine and methyl octine carbonates.

Contact Dermatitis 18(3) , 174-5, (1988)

[Newly recognized primary sensitizers, methyl heptine carbonate and costus root oil to evaluate cutaneous delayed hypersensitivity on various chest diseases (author's transl)].

Nihon Kyobu. Shikkan Gakkai Zasshi 19(7) , 478-86, (1981)

[Methyl heptine carbonate skin test in lung cancer--correlation with stage and prognosis].

Gan No Rinsho. 30(4) , 340-3, (1984)

Results of methyl heptine carbonate skin tests were compared with DNCB skin test results in 155 patients with chest diseases. Reactions to methyl heptine carbonate and DNCB were similar in 142 of 155 ...

Synonyms

2-Octynoic acid, methyl ester

Methyl heptine carbonate

Methyl heptyne carbonate

1-Heptyne-1-carboxylic Acid Methyl Ester

Methyl 2-octynoate

Methyl octanoate

Methyl caprylate

methyl oct-2-ynoate

Methyl 1-Heptyne-1-carboxylate

EINECS 203-836-6

Caprylic acid methyl ester

MFCD00009530

2-Octynoic Acid Methyl Ester

Recommended......