Isoamyl benzoate Structure

Isoamyl benzoate

Chemical Properties

Boiling point 261-262 °C (lit.)
Density  0.99 g/mL at 25 °C (lit.)
vapor pressure  1hPa at 66℃
FEMA  2058 | ISOAMYL BENZOATE
refractive index  n20/D 1.494(lit.)
Flash point >230 °F
storage temp.  Store below +30°C.
Water Solubility  Insoluble in water
form  clear liquid
color  Colorless
Odor at 100.00 %. sweet balsamic green waxy
Odor Type balsamic
Viscosity 16.368mm2/s
biological source synthetic
JECFA Number 857
Merck  14,5113
Dielectric constant 5.1(20℃)
Major Application flavors and fragrances
Cosmetics Ingredients Functions PERFUMING
Cosmetic Ingredient Review (CIR) Isoamyl benzoate (94-46-2)
InChI 1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey MLLAPOCBLWUFAP-UHFFFAOYSA-N
SMILES CC(C)CCOC(=O)c1ccccc1
LogP 4.272 at 25℃
CAS DataBase Reference 94-46-2(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS) ISOAMYL BENZOATE
FDA 21 CFR 172.515
EWG's Food Scores 1
FDA UNII 0AY72CK43K
NIST Chemistry Reference 1-Butanol, 3-methyl-, benzoate(94-46-2)
EPA Substance Registry System 1-Butanol, 3-methyl-, benzoate (94-46-2)
UNSPSC Code 12352108
NACRES NA.22

Safety

Symbol(GHS) GHS hazard pictograms
Signal wordWarning
Hazard statements H411
Precautionary statements P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
WGK Germany  2
RTECS  DH3078000
TSCA  TSCA listed
HS Code  2916.31.5000
Storage Class 10 - Combustible liquids
Toxicity The acute oral LD50 value was reported as 6.33 g/kg in the rat . The acute dermal LD50 for sample no. 71-24 was reported to be > 5 g/kg in the rabbit
NFPA 704:
1
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