hexyl benzoate
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IUPAC name :hexyl benzoate
InChI :InChI=1/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKey :UUGLJVMIFJNVFH-UHFFFAOYAO
SMILES :CCCCCCOC(=O)C1=CC=CC=C1
cas number :6789-88-4
(EINECS) number :229-856-5
beilstein number :2048117
fema number :3691
coe number :645
jecfa number :854
fl. number :09.768
molar refractivity :61.19 ± 0.3 cm3
parachor :511.0 ± 4.0 cm3
index of refraction :1.494 ± 0.02
surface tension :35.1 ± 3.0 dyne/cm
density :0.982 ± 0.06 g/cm3
polarizability :24.25 ± 0.5 10-24cm3
XlogP : 4.40
molecular weight : 206.2808200 (IUPAC)
formula :C13 H18 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Inoue :HEXYL BENZOATE
Moellhausen :hexyl benzoate
98% min. nature identical kosher
Odor:  sweet aromatic floral
Flavor:  sweet aromatic, slightly fruity
Penta :hexyl benzoate
SAFC Global® :Hexyl benzoate
≥98%, Kosher
Odor:  balsam; green; woody
Vigon :Hexyl Benzoate
Odor:  Fresh balsam sappy clean woody cypress
organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  		fresh balsam sappy clean woody
Luebke, William tgsc, (1987)
odor sample from :Alpine Aromatics
substantivity :192  Hour(s)
properties :
appearence :colorless clear oily liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97800 to 0.98400 @ 25.00 °C.
pounds per gallon - calc. : 8.138 to 8.188
refractive index :1.49000 to 1.50000 @ 20.00 °C.
boiling point : 272.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 4.28
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) : 
  Oral-Rat    12300.00  mg/kg
(Smyth et al., 1951a)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  21.00  ml/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :320.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :1.00 (μg/capita/day)
Structure Class :I
 
limits in the finished product for - "leave on the skin contact" :
  0.5000 % Recommendation.
limits in the finished product for - "wash off the skin contact" :
  0.5000 % Recommendation.
limits in the finished product for - "no skin contact" :
  4.0000 % Recommendation.
recommendation for hexyl benzoate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
NLM Hazardous Substances Data Bank :search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
hexyl benzoate
(EINECS) number :229-856-5
RTECS :DH1490000 for cas# 6789-88-4
chemidplus :006789884
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :6789-88-4
references :
 
hexyl benzoate
fl. number :09.768
jecfa number :854
NIST Chemistry WebBook :495897099
pubchem :165813
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 agrumat
 benzoic acid hexyl ester
 hexyl 1-benzene carboxylate
1-hexyl benzoate
N-hexyl benzoate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 agarwood oilFR
laevo-bornyl acetateFL/FR
 conifer acetateFL/FR
 copaiba balsamFL/FR
homocuminic aldehydeFR
 fir needle oil canadaFL/FR
 fir needle oil terpenelessFL/FR
alpha-guaieneFR
 guaiyl butyrateFR
 gurjun balsam oilFR
alpha-gurjuneneCS
 hemlock western oilFR
 heptyl hexanoateFL/FR
 hexyl benzoateFL/FR
4-hydroxybenzaldehydeFL/FR
 juniper berry absoluteFL/FR
 muhuhu wood oilFR
 myrrh absoluteFL/FR
 myrrh resinoidFR
 patchouli oilFL/FR
(E)-sabinene hydrateFL/FR
 sandalwood oilFL/FR
 santalyl butyrateFL/FR
 tolu balsam absoluteFL/FR
 tolu balsam resinoidFR
 vetiverolFL/FR
potential uses :
 amber
 balsam
 chypre
 clean
 cranberry
 cypress
 fern fougere
 fruit
 green
 heather
 huckleberry bilberry
 leather
 muguet lily of the valley
 peach
 plum
 sap
 woody
natural occurrence in :    note
 bilberry S
data pagechampaca concrete @ 0.05% S
 cranberry S
 peach  
data pagesalvia atropatana bunge oil iran @ 1.40% S

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