Introduction：Basic information about CAS 2198-61-0|3-Methylbutyl hexanoate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | 3-Methylbutyl hexanoate |
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| CAS Number | 2198-61-0 | Molecular Weight | 186.291 |
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| Density | 0.9±0.1 g/cm3 | Boiling Point | 225.5±0.0 °C at 760 mmHg |
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| Molecular Formula | C11H22O2 | Melting Point | 250 - 251ºC |
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| MSDS | Chinese | Flash Point | 82.9±8.3 °C |
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Names
| Name | 3-methylbutyl hexanoate |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 0.9±0.1 g/cm3 |
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| Boiling Point | 225.5±0.0 °C at 760 mmHg |
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| Melting Point | 250 - 251ºC |
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| Molecular Formula | C11H22O2 |
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| Molecular Weight | 186.291 |
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| Flash Point | 82.9±8.3 °C |
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| Exact Mass | 186.161987 |
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| PSA | 26.30000 |
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| LogP | 4.24 |
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| Vapour Pressure | 0.1±0.4 mmHg at 25°C |
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| Index of Refraction | 1.425 |
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| InChIKey | XVSZRAWFCDHCBP-UHFFFAOYSA-N |
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| SMILES | CCCCCC(=O)OCCC(C)C |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- MO8389300
- CHEMICAL NAME :
- Hexanoic acid, isopentyl ester
- CAS REGISTRY NUMBER :
- 2198-61-0
- BEILSTEIN REFERENCE NO. :
- 1760611
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C11-H22-O2
- MOLECULAR WEIGHT :
- 186.33
- WISWESSER LINE NOTATION :
- 5VO2Y1&1
HEALTH HAZARD DATAACUTE 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: 17,825,1979 ** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >5 gm/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: 17,825,1979
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- >5 gm/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: 17,825,1979
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Safety Information
| Hazard Codes | Xi |
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| WGK Germany | 2 |
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| RTECS | MO8389300 |
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| Packaging Group | III |
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| HS Code | 29349990 |
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Customs
| HS Code | 2915900090 |
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| 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% |
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Synonyms
| hexanoic acid,3-methylbutyl ester |
| hexanoic acid isopentyl ester |
| MFCD00027280 |
| Isopentyl caproate |
| Isopentyl-n-hexanoate |
| IsoaMyl Hexanoate (contains 2-Methylbutyl Hexanoate) |
| Isopentyl alcohol,hexanoate |
| Isopentyl hexanoate |
| Isoamyl caproate |
| Isoamyl Hexanoate |
| 3-Methylbutyl hexanoate |
| Hexansaeure-isopentylester |
| Hexanoic acid, 3-methylbutyl ester |
| EINECS 218-600-8 |
