4-methyl-2-pentanol
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IUPAC name :4-methylpentan-2-ol
InChI :InChI=1/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
InChIKey :WVYWICLMDOOCFB-UHFFFAOYAI
SMILES :CC(C)CC(C)O
cas number :108-11-2
(EINECS) number :203-551-7
eu annex :603-008-00-8
beilstein number :1098268
coe number :10279
fl. number :02.183
molar refractivity :31.29 ± 0.3 cm3
parachor :282.3 ± 4.0 cm3
index of refraction :1.411 ± 0.02
surface tension :25.3 ± 3.0 dyne/cm
density :0.811 ± 0.06 g/cm3
polarizability :12.40 ± 0.5 10-24cm3
XlogP : 1.80
molecular weight : 102.1747600 (IUPAC)
formula :C6 H14 O
NMR Predictor :Predict
 
 
IUPAC name :(2R)-4-methylpentan-2-ol
InChI :InChI=1/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m1/s1
InChIKey :WVYWICLMDOOCFB-ZCFIWIBFBH
SMILES :CC(C)C[C@@H](C)O
cas number :16404-54-9
eu annex :603-008-00-8
molar refractivity :31.29 ± 0.3 cm3
parachor :282.3 ± 4.0 cm3
index of refraction :1.411 ± 0.02
surface tension :25.3 ± 3.0 dyne/cm
density :0.811 ± 0.06 g/cm3
polarizability :12.40 ± 0.5 10-24cm3
XlogP : 1.80
molecular weight : 102.1747600 (IUPAC)
formula :C6 H14 O
NMR Predictor :Predict
 
 
IUPAC name :(2S)-4-methylpentan-2-ol
InChI :InChI=1/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m0/s1
InChIKey :WVYWICLMDOOCFB-LURJTMIEBF
SMILES :CC(C)C[C@H](C)O
cas number :14898-80-7
eu annex :603-008-00-8
molar refractivity :31.29 ± 0.3 cm3
parachor :282.3 ± 4.0 cm3
index of refraction :1.411 ± 0.02
surface tension :25.3 ± 3.0 dyne/cm
density :0.811 ± 0.06 g/cm3
polarizability :12.40 ± 0.5 10-24cm3
XlogP : 1.80
molecular weight : 102.1747600 (IUPAC)
formula :C6 H14 O
NMR Predictor :Predict
 
 
export tariff code :2905.19.0020
fda reg :unspecified
Suppliers :
Penta :4-methyl-2-pentanol
Sigma-Aldrich-Aldrich :(R)-(-)-4-Methyl-2-pentanol
97%, optical purity99% (ee) (GLC)
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Sigma-Aldrich-Aldrich :(S)-(+)-4-Methyl-2-pentanol
98%, optical purity99%
If you get a cover box over Sigma-aldrich web page, click here to set your country of origin.
organoleptics :
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		pungent alcohol
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.80200 to 0.80800 @ 25.00 °C.
pounds per gallon - calc. : 6.673 to 6.723
refractive index :1.40700 to 1.41400 @ 20.00 °C.
melting point : -90.00 °C. @ 760.00 mm Hg
boiling point : 131.00 to 133.00 °C. @ 760.00 mm Hg
vapor pressure :5.30000 mm/Hg @ 25.00 °C.
vapor density :3.5 ( Air = 1 )
flash point : 106.00  °F.  TCC  ( 41.11 °C. )
logP (o/w) : 1.43
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 37 - Irritating to respiratory system.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
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    2590.00  mg/kg
(Smyth et al., 1951)

Oral-Mouse    1500.00  mg/kg
(McOmie & Anderson, 1949a)

Intraperitoneal-Mouse    812.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  3560.00  ul/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
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 :1800 (μg/person/day)
Structure Class :I
Category :flavor and fragrance agents
 
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2053
 
WGK Germany :1
 
 
 
 
4-methylpentan-2-ol
(EINECS) number :203-551-7
RTECS :108-11-2
chemidplus :000108112
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :108-11-2
dtp/nci :9384
 
 
 
(2R)-4-methylpentan-2-ol
chemidplus :16404-54-9
EPA Substance Registry Services :16404-54-9
 
 
 
(2S)-4-methylpentan-2-ol
chemidplus :14898-80-7
EPA Substance Registry Services :14898-80-7
references :
 
4-methylpentan-2-ol
fl. number :02.183
NIST Chemistry WebBook :3746992524
pubchem :151019
 
(2R)-4-methylpentan-2-ol
pubchem :43601597
 
(2S)-4-methylpentan-2-ol
pubchem :43596714
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
synonyms :
isobutyl methyl carbinol
para-methyl isobutyl carbinol
4-methyl pentan-2-ol
4-methyl-2-pentanol
4-methylpentan-2-ol
soluble in :
 alcohol
 water, 16400 mg/L @ 25C
natural occurrence in :    note
 not found in nature  

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