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3-methyl-3-pentanol
3-pentanol, 3-methyl-

Sponsors

Name:3-methylpentan-3-ol
CAS Number: 77-74-7Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:201-053-4
FDA UNII:SR4551FEKB
Nikkaji Web:J69.490H
Beilstein Number:1731456
MDL:MFCD00004483
CoE Number:10277
XlogP3:1.40 (est)
Molecular Weight:102.17678000
Formula:C6 H14 O
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
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Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
FLAVIS Number:02.184 (Old)
DG SANTE Food Flavourings:02.184 3-methylpentan-3-ol
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.82400 to 0.83000 @ 25.00 °C.
Pounds per Gallon - (est).: 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:6.653000 mm/Hg @ 25.00 °C. (est)
Flash Point: 115.00 °F. TCC ( 46.11 °C. )
logP (o/w): 1.603 (est)
Soluble in:
 alcohol
 water, 1.286e+004 mg/L @ 25 °C (est)
 water, 4.26E+04 mg/L @ 25 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: green
Odor Strength:medium ,
recommend smelling in a 1.00 % solution or less
fruity green leafy
Odor Description:at 1.00 % in dipropylene glycol. powerful fruity green leafy
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
DeLong Chemicals America
3-Methyl-3-pentanol
Penta International
3-METHYL-3-PENTANOL
Santa Cruz Biotechnology
For experimental / research use only.
3-Methyl-3-pentanol
Sigma-Aldrich
3-Methyl-3-pentanol, ≥99%, FG
Odor: fruity; green
Certified Food Grade Products
TCI AMERICA
For experimental / research use only.
3-Methyl-3-pentanol >98.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
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.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 710 mg/kg
(Brown et al., 1955)

oral-mouse LDLo 750 mg/kg
"Narkoseversuche mit Hoheren Alkoholen und Stickstoffderivaten, Dissertation," Leube, F., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931.

oral-rat LD50 710 mg/kg
Journal of Pharmacology and Experimental Therapeutics. Vol. 115, Pg. 230, 1955.

Dermal Toxicity:
subcutaneous-mouse LD50 1100 mg/kg
Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 161, 1955.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for 3-methyl-3-pentanol usage levels up to:
 not for fragrance 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:540 (μg/person/day)
Structure Class: II
 
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...
European Food Safety Authority (EFSA) reference(s):
Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 18 (FGE.18): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical group 6
View page or View pdf
Flavouring Group Evaluation 18, Revision 1 (FGE. 18 Rev1)[1] : Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 90 (FGE.90): Consideration of Aliphatic, acyclic and alicyclic terpenoid tertiary alcohols and structurally related substances evaluated by JECFA (68th meeting)FGE.18Rev1 (2009)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 18, Revision 2 (FGE.18Rev2): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8.
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 18, Revision 3 (FGE.18Rev3): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8.
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA):77-74-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6493
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1987
WGK Germany:3
3-methylpentan-3-ol
Chemidplus:0000077747
RTECS:SA7450000 for cas# 77-74-7
 
References:
 3-methylpentan-3-ol
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6493
Pubchem (sid):134972646
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEMBL:View
HMDB (The Human Metabolome Database):Search
FooDB:FDB004621
Export Tariff Code:2905.19.9090
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
RSC Learn Chemistry:View
 
Potential Blenders and core components note
For Odor
citrus
petitgrain combava oil
FR
floral
gamma-
damascone
FR
6,8-
dimethyl-2-nonanol
FR
fruity
(Z)-3-
hexen-1-yl 2-methyl-2-pentenoate
FR
rhubarb undecane
FR
tropical indene
FR
green
acetaldehyde methyl hexyl acetal
FR
iso
propyl phenyl propionaldehyde
FR
violet dienyne
FR
herbal
tricyclodecyl acetate
FR
woody
verdoxan
FR
woody acetate
FR
For Flavor
No flavor group found for these
allyl tiglate
FL
(E,E)-2,4-
heptadien-1-ol
FL
(E)-2-
hexenal
FL
2-
hexenal
FL
2-
hexenal diethyl acetal
FL
hexyl (E)-2-hexenoate
FL
methyl 4-pentenoate
FL
2-
methyl-2-octenal
FL
(E)-2-
methyl-2-octenal
FL
2-
methyl-3-heptanone
FL
(E,E)-3,5-
octadien-2-one
FL
1,5-
octadien-3-ol
FL
earthy
earthy
1-
hexen-3-yl acetate
FL
fruity
ethyl (E)-2-octenoate
FL
furfuryl propionate
FL
methyl (E)-3-nonenoate
FL
green
(E)-2-
hexenal diethyl acetal
FL
methyl 2-undecynoate
FL
sour
3-
methyl valeric acid
FL
 
Potential Uses:
 cyclamen
 fruit
FLgreen
 leaf
 
Occurrence (nature, food, other):note
 pepper bell pepper fruit
Search Trop Picture
 plumcot fruit - 0.034 mg/kg
Search PMC Picture
 
Synonyms:
 acetone dimethyl ketal
 acetone-dimethyl acetal
 acetone, dimethyl acetal
 diethyl methyl carbinol
2-ethinylbutanol
 ethinylmethylethylcarbinol
 mepentamato
 methyl diethyl carbinol
3-methyl pentan-3-ol
 methyldiethylcarbinol
3-methylpentan-3-ol
3-methylpentin-3-ol
 metilpentinolo
 pentan-3-ol, 3-methyl-
3-pentanol, 3-methyl-
 pentydrom
m-pentynol
 placidal
 
 
Notes:
None found
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