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Substance Name: Hexyl octanoate
RN: 1117-55-1
UNII: GU3S7YK802
InChIKey: PBGWNXWNCSSXCO-UHFFFAOYSA-N
Classification Code
- Skin / Eye Irritant
Molecular Formula
- C14-H28-O2
Molecular Weight
- 228.373
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Hexyl octanoate
Synonyms
- 3-02-00-00794 (Beilstein Handbook Reference)
- AI3-33727
- BRN 1769635
- EINECS 214-247-9
- FEMA No. 2575
- Hexyl caprylate
- Hexyl octanoate
- Hexyl octanoate (natural)
- Hexyl octylate
- n-Hexyl caprylate
- Octanoic acid, hexyl ester
- UNII-GU3S7YK802
Systematic Names
- Hexyl octanoate
- Octanoic acid, hexyl ester
Superlist Name
- Hexyl octanoate
Registry Numbers
CAS Registry Number
- 1117-55-1
FDA UNII
- GU3S7YK802
System Generated Number
- 0001117551
Structure Descriptors
InChI
InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3InChIKey
PBGWNXWNCSSXCO-UHFFFAOYSA-NSmiles
CCCCCCCC(=O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 713, 1982. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 713, 1982. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -3.06E+01 | deg C | EXP | |
| Boiling Point | 277.4 | deg C | EXP | |
| log P (octanol-water) | 5.780 | (none) | EST | |
| Atmospheric OH Rate Constant | 1.47E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.