4-methyl octanoic acid
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IUPAC name :4-methyloctanoic acid
InChI :InChI=1/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey :LEGGANXCVQPIAI-UHFFFAOYAM
SMILES :CCCCC(C)CCC(=O)O
cas number :54947-74-9
(EINECS) number :259-404-2
fema number :3575
coe number :11926
jecfa number :271
fl. number :08.063
molar refractivity :45.26 ± 0.3 cm3
parachor :409.3 ± 4.0 cm3
index of refraction :1.439 ± 0.02
surface tension :32.0 ± 3.0 dyne/cm
density :0.919 ± 0.06 g/cm3
polarizability :17.94 ± 0.5 10-24cm3
XlogP : 3.50
molecular weight : 158.2380200
formula :C9 H18 O2
NMR Predictor :Predict
 

 
IUPAC name :(4R)-4-methyloctanoic acid
InChI :InChI=1/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1
InChIKey :LEGGANXCVQPIAI-MRVPVSSYBF
SMILES :CCCC[C@@H](C)CCC(=O)O
cas number :54947-74-9  (R)
molar refractivity :45.26 ± 0.3 cm3
parachor :409.3 ± 4.0 cm3
index of refraction :1.439 ± 0.02
surface tension :32.0 ± 3.0 dyne/cm
density :0.919 ± 0.06 g/cm3
polarizability :17.94 ± 0.5 10-24cm3
XlogP : 3.50
molecular weight : 158.2380200
formula :C9 H18 O2
NMR Predictor :Predict
 

 
IUPAC name :(4S)-4-methyloctanoic acid
InChI :InChI=1/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1
InChIKey :LEGGANXCVQPIAI-QMMMGPOBBD
SMILES :CCCC[C@H](C)CCC(=O)O
cas number :54947-74-9  (S)
molar refractivity :45.26 ± 0.3 cm3
parachor :409.3 ± 4.0 cm3
index of refraction :1.439 ± 0.02
surface tension :32.0 ± 3.0 dyne/cm
density :0.919 ± 0.06 g/cm3
polarizability :17.94 ± 0.5 10-24cm3
XlogP : 3.50
molecular weight : 158.2380200
formula :C9 H18 O2
NMR Predictor :Predict
 

 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Apple :4-Methyl octanoic acid
Endeavour :4-Methyloctanoic acid
98%
Frutarom :4-METHYLOCTANOIC ACID
≥98.00%, NI, Kosher
Odor:  Fatty, Musty, Waxy
Penta :4-methyl octanoic acid
Sigma-Aldrich-SAFC :(±)-4-Methyloctanoic acid
≥98%, Kosher, FG
Odor:  cheese; musty; green; mossy; plastic; waxy; meaty
Tokyo Chemical Industry :4-Methyl-n-octanoic Acid
>98.0%(T)
Treatt :4-Methyloctanoic acid

organoleptics :
odor type :fatty
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in propylene glycol.  
fatty waxy musty plastic dairy creamy milk

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.90400 to 0.91400 @ 25.00 °C.
pounds per gallon - calc. : 7.522 to 7.605
refractive index :1.43000 to 1.43800 @ 20.00 °C.
boiling point : 149.00 °C. @ 22.00 mm Hg
boiling point : 120.00 to 122.00 °C. @ 2.00 mm Hg
vapor density :5.4 ( Air = 1 )
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 3.25

safety :
most important hazard(s) :C - Corrosive.
  R 34 - Causes burns.
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.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for 4-methyl octanoic acid usage levels up to :
 not for fragrance use.
recommendation for 4-methyl octanoic acid usage levels up to :
  20.0000 ppm in the flavor.

safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3265
 
WGK Germany :1
 
 
 
 4-methyloctanoic acid
(EINECS) number :259-404-2
chemidplus :054947749
EPA Substance Registry Services :54947-74-9
 (4R)-4-methyloctanoic acid
 (4S)-4-methyloctanoic acid

references :
 4-methyloctanoic acid
fl. number :08.063
jecfa number :271
NIST Chemistry WebBook :2701038432
pubchem :198587
 (4R)-4-methyloctanoic acid
pubchem :43599192
 (4S)-4-methyloctanoic acid
pubchem :43599194

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
4-methyl caprylic acid
4-methylcaprylic acid
4-methyloctanoic acid

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetoin
 acetyl nonyryl
 allyl cyclohexyl propionate
 allyl octanoate
alpha-amyl cinnamaldehyde / methyl anthranilate schiff's base
isoamyl laurate
6-amyl-alpha-pyrone
 benzyl laurate
 butyl butyryl lactate
 butyl laevo-lactate
isobutyl methyl ketone
2-butyl thiophene
 butyric acid
 coconut decanone
 dairy lactone
2,4-decadien-1-ol
delta-decalactone
 decanal / methyl anthranilate schiff's base
(E)-2-decen-1-al
(E)-2-decen-1-ol
(Z)-5-decen-1-ol
(E)-2-decen-1-yl acetate
6-decenoic acid
2,5-dithiahexane
 dodecanal
 dodecanol
 ethyl (E)-2-octenoate
2-ethyl butyric acid
 ethyl hexanoate
 ethyl palmitate
 ethyl undecanoate
 ethyl undecylenate
 ethyl vanillin isobutyrate
 furfuryl hexanoate
laevo-glutamine
 heptanal 2,3-butane diol acetal
 hexyl pivalate
5-hydroxymethyl furfural
 ivy dioxolane
 jasmin absolute pommade
 jasmin concrete italy
 jasmin concrete morocco
 massoia lactone
 methyl (Z)-5-octenoate
 methyl 10-undecenal
 methyl 2-thiofuroate
3-methyl crotonic acid
2-methyl heptanoic acid
 methyl myristate
dextro,laevo-3-(methyl thio) butanone
3-(methyl thio) methyl thiophene
S-(methyl thio) propionate
 methyl undecanoate
 myristic acid
2,4-nonadien-1-ol
delta-nonalactone
 nonanoic acid
(Z)-2-nonen-1-al
delta-octalactone
gamma-octalactone
(E)-2-octenoic acid
 palmitic acid
 propionic acid
delta-tetradecalactone
 tetradecanal
2-tridecanone
 vanilla carboxylate
 vanillic acid

(odor and/or flavor) used in :
 butter
 cheese
 cream
 dairy
 lamb
 meat
 milk
 tea

natural occurrence in :
apple
lamb
mutton cooked mutton
pineapple
rum
strawberry
tea



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