heptyl benzoate
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IUPAC name :heptyl benzoate
InChI :InChI=1/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
InChIKey :UMFTYCUYCNMERS-UHFFFAOYAJ
SMILES :CCCCCCCOC(=O)C1=CC=CC=C1
cas number :7155-12-6
(EINECS) number :230-511-6
molar refractivity :65.82 ± 0.3 cm3
parachor :550.8 ± 4.0 cm3
index of refraction :1.493 ± 0.02
surface tension :35.0 ± 3.0 dyne/cm
density :0.973 ± 0.06 g/cm3
polarizability :26.09 ± 0.5 10-24cm3
XlogP : 5.00
molecular weight : 220.3074000 (IUPAC)
formula :C14 H20 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
organoleptics :
odor type :green
odor strength :medium
odor description:
at 100.00 %.  		damp green freshly bruised sage leaves metallic
properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.98000 @ 25.00 °C.
refractive index :1.49250 @ 25.00 °C.
boiling point : 257.00 °C. @ 760.00 mm Hg
flash point : 262.00  °F.  TCC  ( 127.78 °C. )
logP (o/w) : 5.38
safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for heptyl benzoate fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for heptyl benzoate flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
 
 
 
 
heptyl benzoate
(EINECS) number :230-511-6
chemidplus :007155126
EPA Substance Registry Services :7155-12-6
dtp/nci :53805
references :
 
heptyl benzoate
NIST Chemistry WebBook :3534687265
pubchem :658528
other :
synonyms :
 benzoic acid heptyl ester
soluble in :
 alcohol
insoluble in :
 water
potential blenders :
 acetoxymethyl isolongifoleneFR
 birch bud oilFL/FR
 bornyl formateFL/FR
isobutyl heptanoateFL/FR
isobutyl methyl ketoneFL/FR
2-sec-butyl thiazoleFL/FR
4-butyl thiazoleFL
 champaca flower oilFL/FR
 cinnamyl formateFL/FR
 clary acetateFR
 clary propyl acetateFR
 clary sage resinFL/FR
 clean nitrileFR
 costmary oilFL/FR
 cuminaldehydeFL/FR
 dihydrorose oxideFR
 dimethyl benzyl carbinyl butyrateFL/FR
 diphenyl methaneFL/FR
 ethyl 4-pentenoateFL/FR
 ethyl linaloolFL/FR
 fig leaf absoluteFL
 formoxymethyl isolongifoleneFR
 galbanum absoluteFL/FR
 geranium oil africaFL/FR
 geranium oil egyptFL/FR
 heptanalFL/FR
 herbal careneFR
 herbal cyclohexaneFR
 herbal dioxaneFR
(E,E)-2,4-hexadien-1-olFL
(E)-4-hexen-1-olFL/FR
(Z)-4-hexen-1-olFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
 hydroxymethyl isolongifolene 50% in dpgFR
 ivy leaf absoluteFR
 linalyl formateFL/FR
 mesitene lactoneFR
(E)-6-methyl-3-hepten-2-oneFL/FR
 nonisyl formateFR
 ocimene oxiraneFR
(E)-2-octen-1-alFL/FR
3-octen-1-yl acetateFL/FR
2-pentyl cyclopentanoneFR
 perillaldehydeFL/FR
 petitgrain oilFL/FR
2-propyl thiazoleFL
isopulegolFL/FR
 rose pyranFR
 seaweed absoluteFL/FR
 sweet pea absoluteFR
 tagete flower oil rwandaFL/FR
 tagete oilFL/FR
 tagete oil CO2 extractFL/FR
 theaspiraneFL/FR
alpha-thujeneFL/FR
 timber dioxolaneFR
 tropical indeneFR
 viridiflorolFL/FR
 woody acetateFR
potential uses :
 chypre
 gorse
 green
 heather
 herbal
 metallic
 sage
 tweed
natural occurrence in :
 not found in nature  



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