3-methyl hexane
hexane, 3-methyl-
 
Notes:
None found
Synonyms   Articles   Notes   Search
3-methylhexane (Click)
CAS Number: 589-34-4Picture of molecule
ECHA EINECS - REACH Pre-Reg: 209-643-3
FDA UNII: 1J3ZK6L6VY
Nikkaji Web: J43.565A
Beilstein Number: 1718739
MDL: MFCD00009408
XlogP3-AA: 3.70 (est)
Molecular Weight: 100.20452000
Formula: C7 H16
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: CASrn in Register refers to the racemate. Racemate (EFFA, 2010a). No longer supported by Industry (DG SANCO, 2012).
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
IBM Patents: Obtain
Obtain
Pubchem Patents: Search
PubMed: Search
NCBI: Search
Flavis Number: 01.050 (Old)
Synonyms   Articles   Notes   Search   Top
Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.68400 to 0.69000 @  25.00 °C.
Pounds per Gallon - (est).: 5.692 to  5.741
Refractive Index: 1.38500 to 1.39100 @  20.00 °C.
Melting Point: -120.00 to -119.00 °C. @ 760.00 mm Hg
Boiling Point: 89.00 to  92.00 °C. @ 760.00 mm Hg
Vapor Pressure: 62.873001 mm/Hg @ 25.00 °C. (est)
Vapor Density: 3.46 ( Air = 1 )
Flash Point: 30.00 °F. TCC ( -1.11 °C. )
logP (o/w): 4.118 (est)
Soluble in:
 alcohol
 water, 23.22 mg/L @ 25 °C (est)
 water, 4.95 mg/L @ 25 °C (exp)
Synonyms   Articles   Notes   Search   Top
Organoleptic Properties:
  
Synonyms   Articles   Notes   Search   Top
Cosmetic Information:
None found
Synonyms   Articles   Notes   Search   Top
Suppliers:
Frinton Laboratories
For experimental / research use only.
3-Methylhexane
Santa Cruz Biotechnology
For experimental / research use only.
3-Methylhexane
Sigma-Aldrich: Aldrich
For experimental / research use only.
3-Methylhexane 99%
TCI AMERICA
For experimental / research use only.
3-Methylhexane >95.0%(GC)
Synonyms   Articles   Notes   Search   Top
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn N - Harmful, Dangerous for the environment.
R 11 - Highly flammable.
R 38 - Irritating to skin.
R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R 65 - Harmful: may cause lung damage if swallowed.
R 67 - Vapours may cause frowsiness and dizziness.
S 02 - Keep out of the reach of children.
S 09 - Keep container in a well-ventilated place.
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 33 - Take precautionary measures against static discharge.
S 37/39 - Wear suitable gloves and eye/face protection.
S 60 - This material and its container must be disposed of as hazardous waste.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
S 62 - If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.
 
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
Synonyms   Articles   Notes   Search   Top
Safety in Use Information:
Category: flavoring agents
Recommendation for 3-methyl hexane usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.061 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3900 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
 
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
Synonyms   Articles   Notes   Search   Top
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):
Flavouring Group Evaluation 25, (FGE.25)[1] - Aliphatic and aromatic hydrocarbons from chemical group 31 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf
Flavouring Group Evaluation 78 (FGE.78)[1] - Consideration of Aliphatic and alicyclic and aromatic hydrocarbons evaluated by JECFA (63rd meeting) structurally related to aliphatic and aromatic hydrocarbons evaluated by EFSA in FGE.25 - Scientific Opinion of the Panel on Food Additives,Flavourings, Processing Aids and Materials in Contact with Food (AFC)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 25Rev1: Aliphatic and aromatic hydrocarbons from chemical group 31
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 78, Revision 1 (FGE.78Rev1): Consideration of aliphatic and alicyclic and aromatic hydrocarbons evaluated by JECFA (63rd meeting) structurally related to aliphatic and aromatic hydrocarbons evaluated by EFSA in FGE.25Rev2
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 25, Revision 2 (FGE.25Rev2): Aliphatic and aromatic hydrocarbons from chemical group 31
View page or View pdf
Scientific opinion on Flavouring Group Evaluation 25, Revision 3 (FGE.25Rev3): Aliphatic hydrocarbons from chemical group 31
View page or View pdf
EPI System: View
NLM Developmental and Reproductive Toxicity: Search
EPA Substance Registry Services (TSCA): 589-34-4
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 11507
National Institute of Allergy and Infectious Diseases: Data
WISER: UN 1206
WGK Germany: 2
 3-methylhexane
Chemidplus: 0000589344
Synonyms   Articles   Notes   Search   Top
References:
 3-methylhexane
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 589-34-4
Pubchem (cid): 11507
Pubchem (sid): 134976540
Synonyms   Articles   Notes   Search   Top
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
Export Tariff Code: 2901.10.5000
Haz-Map: View
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
Synonyms   Articles   Notes   Search   Top
Potential Blenders and core components note
 
None Found
 
Synonyms   Articles   Notes   Search   Top
Potential Uses:
None Found
Synonyms   Articles   Notes   Search   Top
Occurrence (nature, food, other): note
 pork
Search  Picture
Synonyms   Articles   Notes   Search   Top
Synonyms:
 ethyl methyl propyl methane
2-ethyl pentane
2-ethylpentane
 hexane, 3-methyl-
3-methyl-hexane
3-methylhexane
Synonyms   Articles   Notes   Search   Top
Articles:
PubMed: Review article: breath analysis in inflammatory bowel diseases.
PubMed: Biodegradation of C7 and C8 iso-alkanes under methanogenic conditions.
PubMed: Personal exposure to specific volatile organic compounds and acute changes in lung function and heart rate variability among urban cyclists.
PubMed: Rate constants of nine C6-C9 alkanes with OH from 230 to 379 K: chemical tracers for [OH].
PubMed: Reverse nonequilibrium molecular dynamics calculation of the Soret coefficient in liquid heptane/benzene mixtures.
PubMed: Gas chromatographic enantioseparation of unfunctionalized chiral alkanes: a challenge in separation science (overview, state of the art, and perspectives).
PubMed: [Volatile organic compounds concentrations and sources inside new air-conditioned bus].
PubMed: Study of the thermal diffusion behavior of alkane/benzene mixtures by thermal diffusion forced rayleigh scattering experiments and lattice model calculations.
PubMed: Gas chromatographic determination for forensic purposes of petroleum fuel inhaled just before fatal burning.
PubMed: Partition coefficients of some industrial aliphatic hydrocarbons (C5-C7) in blood and human tissues.
Synonyms   Articles   Notes   Search   Top
Please share your Comments.
Email Address:
 
 
 
 
Top of Page Home
Copyright © 1980-2017 The Good Scents Company (tgsc) ™ Disclaimer Privacy Policy