3-mercaptohexyl hexanoate
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IUPAC name :3-sulfanylhexyl hexanoate
InChI :InChI=1/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3
InChIKey :KVXKOWZLYWBURN-UHFFFAOYAW
SMILES :CCCCCC(=O)OCCC(CCC)S
cas number :136954-22-8
fema number :3853
jecfa number :556
fl. number :12.251
molar refractivity :67.27 ± 0.3 cm3
parachor :583.5 ± 4.0 cm3
index of refraction :1.462 ± 0.02
surface tension :32.4 ± 3.0 dyne/cm
density :0.950 ± 0.06 g/cm3
polarizability :26.66 ± 0.5 10-24cm3
XlogP : 4.50
molecular weight : 232.3827600 (IUPAC)
formula :C12 H24 O2 S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :3-Mercaptohexyl hexanoate
98%
Frutarom :3-MERCAPTOHEXYL HEXANOATE
≥98.00%, NI, Kosher
Odor:  Fruity, Sulphurus, Tropical, Vegetable
Suggested Uses: Citrus Fruits, Tropical Fruits
Penta :3-mercaptohexyl hexanoate
Treatt :3-Mercaptohexyl hexanoate
Odor:  sulfurous, passionfruit, tropical fruit
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in dipropylene glycol.  		fruity sulfurous tropical passion fruit
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.94300 to 0.94800 @ 25.00 °C.
pounds per gallon - calc. : 7.847 to 7.888
refractive index :1.46000 to 1.47000 @ 20.00 °C.
boiling point : 280.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point :> 210.00  °F.  TCC  ( > 98.89 °C. )
logP (o/w) : 4.67
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
 
recommendation for 3-mercaptohexyl hexanoate fragrance usage levels up to :
 not for fragrance use.
recommendation for 3-mercaptohexyl hexanoate flavor usage levels up to :
  1.0000 ppm in the flavor.
safety references :
EPI System :view
 
WGK Germany :3
 
 
 
 
3-sulfanylhexyl hexanoate
chemidplus :136954228
EPA Substance Registry Services :136954-22-8
references :
Leffingwell :chirality
 
3-sulfanylhexyl hexanoate
fl. number :12.251
jecfa number :556
NIST Chemistry WebBook :136954228
pubchem :136954228
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3-mercaptohexyl caproate
3-sulfanyl hexyl hexanoate
3-sulfanylhexyl hexanoate
 thiohexyl caproate
Similar Products:    note
 allyl hexanoate
 allyl thiohexanoate
 amyl hexanoate
isoamyl hexanoate
para-anisyl hexanoate
 benzyl hexanoate
 butyl hexanoate
isobutyl hexanoate
sec-butyl hexanoate
 cinnamyl hexanoate
 citronellyl hexanoate
meta-cresyl hexanoate
para-cresyl hexanoate
 cyclohexyl hexanoate
 decyl hexanoate
 dimethyl benzyl carbinyl hexanoate
 ethyl 2-acetyl hexanoate
 ethyl hexanoate
 furfuryl hexanoate
 geranyl hexanoate
 heptyl hexanoate
sec-heptyl hexanoate
(E)-3-hexen-1-yl hexanoate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
 hexyl hexanoate
 linalyl hexanoate
 menthyl hexanoate
2-methyl butyl hexanoate
 methyl hexanoate
 methyl thiohexanoate
 neryl hexanoate
 octyl hexanoate
(Z)-2-penten-1-yl hexanoate
 phenethyl hexanoate
3-phenyl propyl hexanoate
 prenyl hexanoate
 propyl hexanoate
isopropyl hexanoate
 sulfuryl hexanoate
soluble in :
 alcohol
 triacetin
insoluble in :
 water
potential blenders :    note
 allyl butyrateFL/FR
 allyl hexanoateFL/FR
 allyl octanoateFL/FR
 allyl propionateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl butyrateFL/FR
isoamyl isovalerateFL/FR
isoamyl propionateFL/FR
 benzyl isobutyrateFL/FR
 berry pentadienoateFL/FR
 buchu mercaptanFL/FR
isobutyl isobutyrateFL/FR
 butyl valerateFL/FR
 cassis pentanoneFL/FR
 citronellyl acetateFL/FR
 cyclohexyl carboxylic acidFL/FR
 dipropyl trisulfideFL
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl 3-octenoateFL
2-ethyl butyric acidFL/FR
 ethyl nonanoateFL/FR
 genet absoluteFL/FR
 geranyl methyl tiglate 
 geranyl propionateFL/FR
 grapefruit menthaneFL/FR
 heptanal dimethyl acetalFL/FR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl 2-methyl-3-pentenoateFL/FR
 hotrienolFL/FR
2'-hydroxyacetophenoneFL/FR
 jambu oleoresinFL
 lychee mercaptan acetateFL/FR
 maltyl isobutyrateFL/FR
 mango thiolFL/FR
1-para-menthene-8-thiolFL/FR
3-mercapto-2-butanoneFL
3-mercaptohexyl butyrateFL
3-mercaptohexyl hexanoateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl valerateFL/FR
 methyl nonanoateFL
S-(methyl thio) hexanoateFL
 methyl thiomethyl butyrateFL
 nonyl acetateFL/FR
beta-ocimeneFL/FR
delta-octalactoneFL/FR
2-octen-4-oneFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
 phenethyl acetateFL/FR
1-phenethyl mercaptanFL
 plum crotonateFR
isopropyl 2-methyl butyrateFL/FR
isopropyl formateFL/FR
 propyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 rose butanoateFL/FR
gamma-terpineneFL/FR
 terpinyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tetrahydrofurfuryl propionateFL
S-tropical 2-thiobutyrateFL
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
 viridiflorolFL/FR
potential uses :
 citrus
 fruit tropical fruit
 passion fruit
natural occurrence in :    note
 passion fruit S

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