3-methyl-3-pentanol
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IUPAC name :3-methylpentan-3-ol
InChI :InChI=1/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
InChIKey :FRDAATYAJDYRNW-UHFFFAOYAV
SMILES :CCC(C)(CC)O
cas number :77-74-7
(EINECS) number :201-053-4
beilstein number :1731456
coe number :10277
fl. number :02.184
molar refractivity :31.34 ± 0.3 cm3
parachor :282.6 ± 4.0 cm3
index of refraction :1.415 ± 0.02
surface tension :26.0 ± 3.0 dyne/cm
density :0.816 ± 0.06 g/cm3
polarizability :12.42 ± 0.5 10-24cm3
XlogP : 1.50
molecular weight : 102.1747600 (IUPAC)
formula :C6 H14 O
BioActivity Analysis :117270
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :3-methyl-3-pentanol
SAFC Global® :3-Methyl-3-pentanol
≥99%, Kosher
Odor:  fruity; green
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		powerful fruity green leafy
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.82400 to 0.83000 @ 25.00 °C.
pounds per gallon - calc. : 6.857 to 6.906
refractive index :1.41500 to 1.42100 @ 20.00 °C.
melting point : -38.00 °C. @ 760.00 mm Hg
boiling point : 121.00 to 123.00 °C. @ 760.00 mm Hg
vapor pressure :5.56000 mm/Hg @ 25.00 °C.
flash point : 115.00  °F.  TCC  ( 46.11 °C. )
logP (o/w) : 1.57
safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 22 - Harmful if swallowed.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    710.00  mg/kg
(Brown et al., 1955)

Dermal Toxicity(LD50) : 
  Subcutaneous-Mouse  1100.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0012 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :540 (μg/person/day)
Structure Class :II
 
recommendation for 3-methyl-3-pentanol fragrance usage levels up to :
 not for fragrance use.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
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
EPA Chem. Sub. Inventory : Yes
WISER :UN 1987
 
WGK Germany :3
 
 
 
 
3-methylpentan-3-ol
(EINECS) number :201-053-4
RTECS :SA7450000 for cas# 77-74-7
chemidplus :000077747
EPA Substance Registry Services :77-74-7
dtp/nci :75837
references :
 
3-methylpentan-3-ol
fl. number :02.184
NIST Chemistry WebBook :1798020100
pubchem :149456
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 methyl diethyl carbinol
3-methyl pentan-3-ol
3-methylpentan-3-ol
soluble in :
 alcohol
 water, 42600 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde butyl phenethyl acetalFL/FR
 acetaldehyde di-(Z)-3-hexen-1-yl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde ethyl phenethyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 allyl amyl glycolateFR
 allyl anthranilateFL/FR
 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
isoamyl octanoateFL/FR
 basil absolute sweetFL/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
para-cresyl isobutyrateFL/FR
beta-cyclocitralFL/FR
neocyclocitralFR
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
alpha-decalactoneFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 diethyl malonateFL/FR
 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
2-ethyl-4-butanolFL/FR
 furfuryl propionateFL
 galbanum oil terpenelessFL/FR
 geranium absoluteFL/FR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
 heptyl cinnamateFL/FR
 heptyl isobutyrateFL/FR
 herbal heptaneFR
 hexanal propylene glycol acetalFL/FR
(E)-2-hexen-1-alFL
2-hexen-1-alFL
3-hexen-1-alFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(E)-2-hexen-1-olFL/FR
(Z)-2-hexen-1-olFL/FR
2-hexen-1-olFL/FR
3-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
(Z)-3-hexen-1-yl benzoateFL/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
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl lactateFL/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 
 hexoxyacetaldehyde dimethyl acetalFR
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 leaf acetalFL/FR
 leafy acetalFL/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
2-methyl butyl 2-methyl butyrateFL/FR
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
 methyl heptine carbonateFL/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
 nerolidyl isobutyrateFR
(E,Z)-2,6-nonadien-1-yl acetateFL/FR
(E,E)-3,5-octadien-2-oneFL
 octanal dimethyl acetalFL/FR
(E)-2-octen-1-alFL/FR
(Z)-2-octen-1-al 
 octen-1-yl cyclopentanoneFL/FR
(Z)-5-octen-1-yl propionateFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 petitgrain combava oilCS
 phenoxyethyl isobutyrateFL/FR
3-phenyl propionaldehydeFL/FR
4-phenyl-2-butyl acetateFL/FR
 pineapple pentenoateFL/FR
 plectranthus glandulosus hook f. leaf oil cameroon 
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
isopropyl phenyl propionaldehydeFR
 propylene acetalFL/FR
isopulegyl formateFL/FR
 rhubarb undecaneFR
 rose leaf absoluteFL/FR
 rosemary oleoresinFL/FR
 sorbyl isobutyrateFL/FR
 styralyl acetateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 timber dioxolaneFR
 tricyclodecyl acetateFR
 tropical indeneFR
 tropical thiazoleFL/FR
 violet dienyneFR
 woody acetateFR
potential uses :
 cyclamen
 fruit
 green
 leaf
natural occurrence in :    note
 plumcot - 0.034 mg/kg  

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