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Substance Name: N-Hexyl benzoate
RN: 6789-88-4
UNII: VR3C36EKJR
InChIKey: UUGLJVMIFJNVFH-UHFFFAOYSA-N
Classification Code
- Skin / Eye Irritant
Molecular Formula
- C13-H18-O2
Molecular Weight
- 206.2832
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- N-Hexyl benzoate
Synonyms
- 1-Hexyl benzoate
- 4-09-00-00293 (Beilstein Handbook Reference)
- AI3-02064
- Benzoic acid, hexyl ester
- BRN 2048117
- EINECS 229-856-5
- FEMA No. 3691
- Hexyl benzoate
- Hexylester kyseliny benzoove
- Hexylester kyseliny benzoove [Czech]
- HSDB 6031
- n-Hexylbenzoate
- UNII-VR3C36EKJR
Systematic Names
- Benzoic acid, hexyl ester
- Hexyl benzoate
Superlist Name
- Hexyl benzoate
Registry Numbers
CAS Registry Number
- 6789-88-4
FDA UNII
- VR3C36EKJR
System Generated Number
- 0006789884
Structure Descriptors
InChI
InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3InChIKey
UUGLJVMIFJNVFH-UHFFFAOYSA-NSmiles
CCCCCCOC(=O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 21mL/kg (21mL/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. | |
| rat | LD50 | oral | 12300mg/kg (12300mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Boiling Point | 272 | deg C | EXP | |
| log P (octanol-water) | 4.280 | (none) | EST | |
| Atmospheric OH Rate Constant | 8.02E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.