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| CAS No.: | 1185-39-3 |
|---|---|
| Name: | 2,2-DIMETHYLVALERIC ACID |
| Molecular Structure: | |
|
|
|
| Formula: | C7H14O2 |
| Molecular Weight: | 130.187 |
| Synonyms: | Valericacid, 2,2-dimethyl- (6CI,7CI,8CI);2,2-Dimethylvaleric acid;NSC 61983;a,a-Dimethylvaleric acid;Pentanoic acid,2,2-dimethyl-; |
| EINECS: | 214-682-4 |
| Density: | 0.938 g/cm3 |
| Melting Point: | -55.77°C (estimate) |
| Boiling Point: | 207.806 °C at 760 mmHg |
| Flash Point: | 91.978 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 3 |
| PSA: | 37.30000 |
| LogP: | 1.89730 |
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Chemistry
Molecular Structure of 2,2-Dimethylvaleric acid (CAS NO.1185-39-3):
Molecular Formula: C7H14O2
Molecular Weight: 130.18g/mol
Mol File: 1185-39-3.mol
EINECS: 214-682-4
Index of Refraction: 1.432
Molar Refractivity: 36 cm3
Molar Volume: 138.7 cm3
Surface Tension: 31 dyne/cm
Density: 0.938 g/cm3
Flash Point: 92 °C
Enthalpy of Vaporization: 48.94 kJ/mol
Boiling Point: 207.8 °C at 760 mmHg
Vapour Pressure: 0.0889 mmHg at 25 °C
XLogP3-AA: 2.7
H-Bond Donor: 0
H-Bond Acceptor: 2
IUPAC Name: 2,2-dimethylpentanoate
Canonical SMILES: CCCC(C)(C)C(=O)[O-]
InChI: InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)/p-1
InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-M
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 900mg/kg (900mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Neuropharmacology. Vol. 24, Pg. 427, 1985. |
| mouse | LD50 | intravenous | 740mg/kg (740mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Neuropharmacology. Vol. 24, Pg. 427, 1985. |
Safety Profile
Safety Information of 2,2-Dimethylvaleric acid (CAS NO.1185-39-3):
Hazard Codes: C
Risk Statements: 34
34: Causes burns
Safety Statements: 26-36/37/39-45
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR: UN 3265 8/PG 3
WGK Germany: 3
RTECS: YV6487500
HazardClass: 8
PackingGroup: II
Specification
2,2-Dimethylvaleric acid , its CAS NO. is 1185-39-3, the synonyms are 4-02-00-00976 (Beilstein Handbook Reference) ; Pentanoic acid, 2,2-dimethyl- ; alpha,alpha-Dimethylvaleric acid ; Pentanoic acid, 2,2-dimethyl- (9CI) ; Valeric acid, 2,2-dimethyl- .