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Substance Name: 2-Octanone
RN: 111-13-7
UNII: J2G84H29AF
InChIKey: ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
Classification Codes
- Drug / Therapeutic Agent
- Reproductive Effect
- Skin / Eye Irritant
Molecular Formula
- C8-H16-O
Molecular Weight
- 128.2134
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- 2-Octanone
- Hexyl methyl ketone
Synonyms
- 2-Octanone
- 2-Octanone (natural)
- 2-Oxooctane
- 4-01-00-03339 (Beilstein Handbook Reference)
- AI3-05617
- BRN 0635843
- EINECS 203-837-1
- FEMA No. 2802
- FEMA Number 2802
- Hexyl methyl ketone
- HSDB 5545
- Methyl hexyl ketone
- Methyl n-hexyl ketone
- n-Hexyl methyl ketone
- NSC 3712
- UNII-J2G84H29AF
Systematic Name
- 2-Octanone
Superlist Name
- Methyl hexyl ketone
Registry Numbers
CAS Registry Number
- 111-13-7
FDA UNII
- J2G84H29AF
System Generated Number
- 0000111137
Structure Descriptors
InChI
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3InChIKey
ZPVFWPFBNIEHGJ-UHFFFAOYSA-NSmiles
CCCCCCC(=O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 800mg/kg (800mg/kg) | "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4765, 1982. | |
| mouse | LD50 | oral | 3824mg/kg (3824mg/kg) | Toxicology Letters. Vol. 30, Pg. 13, 1986. | |
| mouse | LD50 | unreported | 1600mg/kg (1600mg/kg) | Journal of Medicinal Chemistry. Vol. 19, Pg. 1257, 1976. | |
| rabbit | LD50 | skin | 1337mg/kg (1337mg/kg) | Kodak Company Reports. Vol. #901875, | |
| rat | LC50 | inhalation | > 2132ppm/6H (2132ppm) | Kodak Company Reports. Vol. #901875, | |
| rat | LD50 | intraperitoneal | 800mg/kg (800mg/kg) | "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4765, 1982. | |
| rat | LD50 | oral | 3089mg/kg (3089mg/kg) | Kodak Company Reports. Vol. #901875, |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -1.60E+01 | deg C | EXP | |
| Boiling Point | 172.5 | deg C | EXP | |
| log P (octanol-water) | 2.37 | (none) | EXP | |
| Water Solubility | 900 | mg/L | 20 | EXP |
| Vapor Pressure | 1.35 | mm Hg | 25 | EXP |
| Henry's Law Constant | 1.88E-04 | atm-m3/mole | 25 | EXP |
| Atmospheric OH Rate Constant | 1.10E-11 | cm3/molecule-sec | 25 | EXP |
Physical property data is provided to ChemIDplus by SRC, Inc.