Isobutyl isobutyrate
Names
[ CAS No. ]:
97-85-8
[ Name ]:
Isobutyl isobutyrate
[Synonym ]:
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
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
MSDS
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
Synthetic Route
Precursor & DownStream
Precursor
DownStream
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%
Articles
Process. Biochem. 36(11) , 1103-1109, (2001)
Boric acid catalyzed Tishchenko reactions. Stapp PR.
J. Org. Chem. 38(7) , 1433-1434, (1973)