dihexyl fumarate
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IUPAC name :dihexyl (E)-but-2-enedioate
InChI :InChI=1/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11+
InChIKey :QMCVOSQFZZCSLN-VAWYXSNFBG
SMILES :CCCCCCOC(=O)\C=C\C(=O)OCCCCCC
cas number :19139-31-2
(EINECS) number :242-833-4
molar refractivity :79.78 ± 0.3 cm3
parachor :705.3 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :33.4 ± 3.0 dyne/cm
density :0.969 ± 0.06 g/cm3
polarizability :31.62 ± 0.5 10-24cm3
XlogP : 5.20
molecular weight : 284.3911200 (IUPAC)
formula :C16 H28 O4
NMR Predictor :Predict
 
 
IUPAC name :dihexyl (Z)-but-2-enedioate
InChI :InChI=1/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11-
InChIKey :QMCVOSQFZZCSLN-QXMHVHEDBH
SMILES :CCCCCCOC(=O)\C=C/C(=O)OCCCCCC
cas number :19139-31-2  (Z)
beilstein number :1712882
molar refractivity :79.78 ± 0.3 cm3
parachor :705.3 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :33.4 ± 3.0 dyne/cm
density :0.969 ± 0.06 g/cm3
polarizability :31.62 ± 0.5 10-24cm3
XlogP : 5.20
molecular weight : 284.3911200 (IUPAC)
formula :C16 H28 O4
NMR Predictor :Predict
 
 
export tariff code :2917.19.7055
fda reg :unspecified
Suppliers :
Penta :dihexyl fumarate
organoleptics :
odor type :herbal
odor strength :medium
odor description¹ :
at 100.00 %.  		fresh floral green magnolia plastic herbal cortex
odor sample from :Fritzsche Dodge & Olcott, Inc.
substantivity :128  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
boiling point : 354.00 to 355.00 °C. @ 760.00 mm Hg
flash point : 333.00  °F.  TCC  ( 167.22 °C. )
logP (o/w) : 5.93
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for dihexyl fumarate fragrance usage levels up to :
  4.0000 % in the fragrance concentrate.
recommendation for dihexyl fumarate flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 
dihexyl (E)-but-2-enedioate
(EINECS) number :242-833-4
chemidplus :019139312
EPA Substance Registry Services :19139-31-2
 
dihexyl (Z)-but-2-enedioate
references :
 
dihexyl (E)-but-2-enedioate
NIST Chemistry WebBook :19139312
pubchem :171785
 
dihexyl (Z)-but-2-enedioate
NIST Chemistry WebBook :2158875387
pubchem :662128
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1989)¹
CosIng :cosmetic data
synonyms :
(2E)-2-butene dioic acid dihexyl ester
(E)-2-butene dioic acid dihexyl ester
 dihexyl (E)-but-2-ene dioate
 dihexyl (E)-but-2-enedioate
 dihexyl (Z)-but-2-ene dioate
 dihexyl trans-2-butene dioate
 fumaric acid dihexyl ester
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
isoamyl 3-(2-furan) propionateFL/FR
 amyl benzoateFL/FR
 amyl cyclopentanone propanoneFR
 anisyl propanal / methyl anthranilate schiff's baseFR
 benzyl methyl etherFL/FR
isobutyl benzyl carbinolFL/FR
alpha-butyl cinnamaldehydeFL/FR
isobutyl heptanoateFL/FR
isobutyl methyl ketoneFL/FR
2-sec-butyl thiazoleFL/FR
4-butyl thiazoleFL
 chrysanthemum oxideFL/FR
 cinnamyl formateFL/FR
 citral dimethyl acetalFL/FR
 citronellyl acetateFL/FR
 citronellyl propionateFL/FR
 clary sage absoluteFL/FR
 cumin carbinolFR
 cuminaldehydeFL/FR
 cuminyl acetaldehydeFL/FR
 decanal propylene glycol acetalFL/FR
3-decanoneFL/FR
(E)-4-decen-1-alFL/FR
2-decen-1-alFL/FR
isodecyl acetateFR
 dihydrorose oxideFR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
 earthy acetalFL/FR
 ethyl 2-benzyl butyrateFL/FR
 ethyl 4-pentenoateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 farnesyl acetateFL/FR
 floral butanalFR
 flower hexeneFR
 gardenia absoluteFR
 gardenia concreteFR
 geranium oilFL/FR
 geranium oil africaFL/FR
 geranium oil egyptFL/FR
 geranyl acetoneFL/FR
(E)-geranyl acetoneFL/FR
 geranyl isobutyrateFL/FR
 grapefruit pentanolFR
 heptanalFL/FR
 herbal cyclohexaneFR
 herbal dioxaneFR
(E)-4-hexen-1-olFL
(Z)-4-hexen-1-olFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hyacinth absoluteFL/FR
 hydroxycitronellal diethyl acetalFL/FR
 ivy carbaldehyde / methyl anthranilate schiff's baseFR
 ivy dioxolaneFR
 ivy leaf absoluteFR
 jasmin cyclopentanolFR
 jonquil absoluteFR
 linalyl formateFL/FR
 magnolia cyclohexanolFR
 magnolia decadienalFR
 magnolia indeneFR
 marine hexaneFR
 methyl 2-undecynoateFL
 methyl cyclocitroneFR
para-methyl hydratropaldehydeFL/FR
 methyl octine carbonateFL/FR
(E)-6-methyl-3-hepten-2-oneFL/FR
6-methyl-3-hepten-2-oneFL/FR
4-methyl-4-phenyl pentanoneFR
 mimosa absoluteFL/FR
 muguet shiseolFL/FR
 muguet undecadienalFR
 nerolFL/FR
 neroli oilFL/FR
 nerolidolFL/FR
 nonisyl formateFR
 ocean propanal / methyl anthranilate schiff's baseFR
 octanal dimethyl acetalFL/FR
(E)-2-octen-1-alFL/FR
3-octen-1-yl acetateFL/FR
 octyl oxyacetaldehydeFR
 orange leaf absoluteFL/FR
 papaya isobutyrateFL/FR
 parsley leaf oil egyptFL/FR
 peach pivalateFR
2-pentyl cyclopentanoneFR
 perillaldehydeFL/FR
 phenyl acetaldehydeFL/FR
 phenyl acetaldehyde diisobutyl acetalFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
2-propyl thiazoleFL
isopulegolFL/FR
 rose butanoateFL/FR
 rose petal acetateFL/FR
 rose pyranFR
 seaweed absoluteFL/FR
 styralyl formateFL/FR
 sweet pea absoluteFR
 tagete flower oil rwandaFL/FR
 tagete oilFL/FR
 tagete oil CO2 extractFL/FR
 terpinyl isobutyrateFL/FR
alpha-thujene 
 timber dioxolaneFR
 tricyclodecenyl acetateFR
 tropical indeneFR
 viridiflorolFL/FR
potential uses :
 deodorants
 odor eleminator
natural occurrence in :    note
 not found in nature  

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