methyl heptanoate
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IUPAC name :methyl heptanoate
InChI :InChI=1/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChIKey :XNCNNDVCAUWAIT-UHFFFAOYAE
SMILES :CCCCCCC(=O)OC
cas number :106-73-0
(EINECS) number :203-428-8
beilstein number :1747147
fema number :2705
coe number :368
jecfa number :167
fl. number :09.096
molar refractivity :40.88 ± 0.3 cm3
parachor :375.1 ± 4.0 cm3
index of refraction :1.412 ± 0.02
surface tension :27.3 ± 3.0 dyne/cm
density :0.878 ± 0.06 g/cm3
polarizability :16.20 ± 0.5 10-24cm3
XlogP : 2.80
molecular weight : 144.2114400 (IUPAC)
formula :C8 H16 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.90.0000
fda reg :172.515
Suppliers :
Advanced Biotech :methyl heptanoate
99% min. natural
Berje :Methyl Heptylate
Cargill :METHYL HEPTANOATE
natural, Kosher
Odor:  Sweet, Fruity, Peach, Apricot
Fleurchem :methyl heptanoate
natural
Fontarome :METHYL HEPTANOATE
Odor:  Strong, almost fruity
Grau Aromatics :METHYL-HEPTANOATE
NI, Kosher
Penta :methyl heptanoate
Penta :methyl heptoate
natural
SAFC Global® :Methyl heptanoate
≥99%, Kosher
Odor:  berry; green
SAFC Global® :Methyl heptanoate
natural, ≥99%
Odor:  berry; green
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		sweet fruit green orris waxy floral berry
odor description:
Sweet, fruity and green, with a waxy apple like note
Mosciano, Gerard P&F 15, No. 6, 35, (1990)
taste description:
at 35.00 ppm.  		Sweet fruity and green
Mosciano, Gerard P&F 15, No. 6, 35, (1990)
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86000 to 0.88000 @ 25.00 °C.
pounds per gallon - calc. : 7.156 to 7.322
refractive index :1.40900 to 1.42400 @ 20.00 °C.
melting point : -55.00 to -56.00 °C. @ 760.00 mm Hg
boiling point : 172.00 to 173.00 °C. @ 760.00 mm Hg
vapor pressure :1.56000 mm/Hg @ 25.00 °C.
flash point : 127.00  °F.  TCC  ( 52.78 °C. )
logP (o/w) : 2.83
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
(Moreno et al., 1981)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :5.70 (μg/capita/day)
 
recommendation for methyl heptanoate fragrance usage levels up to :
  0.0500 % in the fragrance concentrate.
recommendation for methyl heptanoate flavor usage levels up to :
  35.0000 ppm in the flavor.
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
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3272
 
WGK Germany :2
 
 
 
 
methyl heptanoate
(EINECS) number :203-428-8
RTECS :MJ2297500 for cas# 106-73-0
chemidplus :000106730
EPA Substance Registry Services :106-73-0
references :
 
methyl heptanoate
fl. number :09.096
jecfa number :167
NIST Chemistry WebBook :1379592567
pubchem :150925
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 :
 heptanoic acid methyl ester
 methyl enanthate
 methyl heptoate
 methyl heptylate
 methyl N-heptylate
 methyl oenanthylate
Similar Products:    note
 allyl heptanoate
 amyl heptanoate
isoamyl heptanoate
 benzyl heptanoate
 butyl heptanoate
isobutyl heptanoate
 decyl heptanoate
 ethyl 2-acetyl heptanoate
 ethyl heptanoate
 eugenyl heptanoate
 furfuryl heptanoate
 geranyl heptanoate
 heptyl heptanoate
(Z)-3-hexen-1-yl heptanoate
 hexyl heptanoate
 nonyl heptanoate
 octyl heptanoate
 phenethyl heptanoate
 prenyl heptanoate
 propyl heptanoate
soluble in :
 alcohol
 water, 309 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl tiglateFL
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
isoamyl formateFL/FR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
 amyl octanoateFL/FR
isoamyl octanoateFL/FR
 berry pentadienoateFL/FR
 boronia absoluteFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl isobutyrateFL/FR
isobutyl propionateFL/FR
 cherry pentenoateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
 costus root absoluteFL
 costus root oilFL
 costus root resinoidFL
beta-cyclocitralFL/FR
2-cyclohexyl cyclohexanoneCS
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
alpha-decalactoneFR
 decanal diethyl acetalFL/FR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 diethyl dimethyl-2-cyclohexenoneFR
 diethyl malonateFL/FR
 dihydro-alpha-iononeFL/FR
 dihydro-beta-iononeFL/FR
 dimethyl iononeFR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl myristateFL/FR
2-ethyl-4-butanolFL/FR
 eugenyl formateFL/FR
isoeugenyl formateFL/FR
 fir carboxylateFR
 formoxymethyl isolongifoleneFR
 furfuryl propionateFL
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 grape butyrateFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
 heptyl isobutyrateFL/FR
 hexanal propylene glycol acetalFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl methyl carbonateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl 2-furoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 hydroxycitronellal dimethyl acetalFL/FR
(E)-beta-iononeFL/FR
alpha-iononeFL/FR
alpha-ironeFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
 melon valerateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-hexenoateFL/FR
 methyl 2-undecynoateFL
 methyl 4-pentenoateFL
 methyl alpha-iononeFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
(E)-methyl geranateFL/FR
2-methyl heptanoic acidFL/FR
iso-alpha-methyl iononeFL/FR
N-methyl iononeFL/FR
(E)-alpha-methyl ionone (74-80%)FL/FR
 methyl ionone gamma supremeFL/FR
 methyl octanoateFL/FR
 methyl R-3-acetoxyhexanoate 
2-methyl valeraldehydeFL
 methyl valerateFL/FR
3-methyl valeric acidFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
3-methyl-3-pentanolFL
 myristyl alcoholFL/FR
 nerolidyl isobutyrateFR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
 nonanalFL/FR
2-nonanolFL/FR
(Z)-2-nonen-1-alCS
(Z)-6-nonen-1-alFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-3-nonen-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
 nonisyl acetateFR
(E,E)-3,5-octadien-2-oneFL
 octanolFL/FR
(E)-2-octen-1-alFL/FR
 octen-1-yl cyclopentanoneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 octyl isobutyrateFL/FR
 orris butanalFL/FR
 orris capronateFL/FR
 orris hexanoneFR
 orris pyridineFR
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 phenethyl octanoateFL/FR
 phenoxyethyl isobutyrateFL/FR
4-phenyl-2-butyl acetateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
para-isopropyl acetophenoneFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 propylene acetalFL/FR
 rhubarb undecaneFR
 sorbyl isobutyrateFL/FR
(E)-2-tetradecen-1-alFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 timber dioxolaneFR
 tmh aldehydeFR
 tricyclodecyl acetateFR
 tropical indeneFR
 tropical thiazoleFL/FR
 violet dienyneFR
 woody acetateFR
 woody nonaneFR
potential uses :
 apple
 banana
 beer
 bouquet
 citrus
 coconut
 currant
 dairy
 fruit
 gooseberry
 grape
 green
 orris iris
 pear
 pineapple
 waxy
natural occurrence in :    note
 apple  
 cranberry S
 hop oil S
 pea  
 pineapple  
 strawberry S

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