CAS 97-85-8|Isobutyl isobutyrate

Introduction：Basic information about CAS 97-85-8|Isobutyl isobutyrate, 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. Articles2
7. Synonyms

Common Name	Isobutyl isobutyrate
CAS Number	97-85-8	Molecular Weight	144.211
Density	0.9±0.1 g/cm3	Boiling Point	144.4±8.0 °C at 760 mmHg
Molecular Formula	C₈H₁₆O₂	Melting Point	−81 °C(lit.)
MSDS	ChineseUSA	Flash Point	37.2±0.0 °C
Symbol	GHS02, GHS07	Signal Word	Warning

Names

Name	Isobutyl Isobutyrate
Synonym	More Synonyms

Chemical & Physical Properties

Density	0.9±0.1 g/cm3
Boiling Point	144.4±8.0 °C at 760 mmHg
Melting Point	−81 °C(lit.)
Molecular Formula	C₈H₁₆O₂
Molecular Weight	144.211
Flash Point	37.2±0.0 °C
Exact Mass	144.115036
PSA	26.30000
LogP	2.47
Vapour Pressure	5.1±0.3 mmHg at 25°C
Index of Refraction	1.410
InChIKey	RXGUIWHIADMCFC-UHFFFAOYSA-N
SMILES	CC(C)COC(=O)C(C)C

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NQ5250000

CHEMICAL NAME :: Isobutyric acid, isobutyl ester

CAS REGISTRY NUMBER :: 97-85-8

BEILSTEIN REFERENCE NO. :: 1701355

LAST UPDATED :: 199710

DATA ITEMS CITED :: 10

MOLECULAR FORMULA :: C8-H16-O2

MOLECULAR WEIGHT :: 144.24

WISWESSER LINE NOTATION :: 1Y1&VO1Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 12800 mg/kg

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

REFERENCE :: NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,13,1974

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 5000 ppm/6H

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

REFERENCE :: NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,13,1974

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 12800 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: 16,337,1978

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

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: >8600 mg/kg

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

REFERENCE :: NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,13,1974 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 126 gm/kg/18W-I

TOXIC EFFECTS :: Endocrine - changes in spleen weight

REFERENCE :: FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 16,337,1978 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M0725 No. of Facilities: 4684 (estimated) No. of Industries: 63 No. of Occupations: 56 No. of Employees: 39405 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M0725 No. of Facilities: 5036 (estimated) No. of Industries: 58 No. of Occupations: 51 No. of Employees: 64893 (estimated) No. of Female Employees: 19443 (estimated)

Safety Information

Symbol	GHS02, GHS07
Signal Word	Warning
Hazard Statements	H226-H315-H319-H335
Precautionary Statements	P261-P305 + P351 + P338
Personal Protective Equipment	Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes	Xi: Irritant;
Risk Phrases	R10
Safety Phrases	S16-S26-S36
RIDADR	UN 2528 3/PG 3
WGK Germany	2
RTECS	NQ5250000
Packaging Group	III
Hazard Class	3
HS Code	2915600000

Customs

HS Code	2915900090
Summary	2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

Articles2

Response surface methodological approach for the synthesis of isobutyl isobutyrate. Hamsaveni DR, et al.

Process. Biochem. 36(11) , 1103-1109, (2001)

Boric acid catalyzed Tishchenko reactions. Stapp PR.

J. Org. Chem. 38(7) , 1433-1434, (1973)

Synonyms

Isobutyric acid, isobutyl ester

EINECS 202-612-5

2-Methylpropyl isobutyrate

Isobutyl 2-methylpropanoate

MFCD00008916

Isobutyl isobutanoate

Propanoic acid, 2-methyl-, 2-methylpropyl ester

2-methylpropyl 2-methylpropanoate

Isobutyl isobutyrate

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