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Chemistry
Product Name: Isobutyl isobutyrate (CAS NO.97-85-8)
Molecular Formula: C8H16O2
Molecular Weight: 144.21g/mol
Mol File: 97-85-8.mol
EINECS: 202-612-5
Melting Point: -81 °C(lit.)
Boiling point: 144.4 °C at 760 mmHg
Storage Temperature: Flammables area
Flash Point: 34.7 °C
Density: 0.874 g/cm3
Refractive index: n20/D 1.398(lit.)
Index of Refraction: 1.409
Molar Refractivity: 40.8 cm3
Molar Volume: 164.8 cm3
Surface Tension: 25.3 dyne/cm
Enthalpy of Vaporization: 38.15 kJ/mol
Vapour Pressure: 5.1 mmHg at 25°C
XLogP3-AA: 2.5
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Isobutyl isobutyrate (CAS NO.97-85-8):
IUPAC Name: 2-methylpropyl 2-methylpropanoate
Canonical SMILES: CC(C)COC(=O)C(C)C
InChI: InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
InChIKey: RXGUIWHIADMCFC-UHFFFAOYSA-N
Product Categories: Alphabetical Listings; Flavors and Fragrances; I-L; C8 to C9; Carbonyl Compounds; Esters
Toxicity Data With Reference
| 1. | orl-rat LD50:12,800 mg/kg | NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. 1 (1974),13. | ||
| 2. | ihl-rat LC50:5000 ppm/6H | NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. 1 (1974),13. | ||
| 3. | orl-mus LDLo:12,800 mg/kg | FCTXAV Food and Cosmetics Toxicology. 16 (1978),337. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
mildly toxic by ingestion and inhalation. an insect repellent. flammable when exposed to heat or flame. can react with oxidizing materials. when heated to decomposition it emits acrid smoke and fumes. see also isobutyl alcohol.
hazard codes xi
risk statements 10-36/37/38
r10:flammable.
r36/37/38:irritating to eyes, respiratory system and skin.
safety statements 16-26-36
s16:keep away from sources of ignition.
s26: in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
s36:wear suitable protective clothing.
ridadr un 2528 3/pg 3
wgk germany 2
rtecs nq5250000
hazardclass 3
packinggroup iii
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
Isobutyl isobutyrate , its CAS NO. is 97-85-8, the synonyms are 2-Methyl-1-propyl 2-methylpropanoate ; 2-Methylpropyl 2-methylpropanoate ; 2-Methylpropyl 2-methylpropionate ; 2-Methylpropyl isobutyrate ; Isobutyl 2-methylpropanoate ; Isobutylester kyseliny isomaselne ; Isobutyric acid, isobutyl ester ; Propanoic acid, 2-methyl-, 2-methylpropyl ester .
Products Categories
Basic Information
Isobutyl isobutyrate/Nat.;4-02-00-00847 (Beilstein Handbook Reference);Propanoic acid, 2-methyl-, 2-methylpropyl ester;Isobutyl isobutyrate (natural);Isobutyl 2-methylpropanoate;FEMA Number 2189;2-Methylpropyl isobutyrate;2-Methylpropyl 2-methylpropanoate;Isobutylester kyseliny isomaselne [Czech];Isobutyl isobutyrate [UN2528] [Flammable liquid];2-Methylpropyl 2-methylpropionate;Isobutyric acid, isobutyl ester;FEMA No. 2189;2-Methyl-1-propyl 2-methylpropanoate;Isobutyl isobutanoate;
Xi
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