3-methyl hexane
hexane, 3-methyl-
Identification
| Name | 3-methyl hexane |
| IUPAC | 3-methylhexane |
| CAS Number | 589-34-4 |
| EINECS | 209-643-3 |
| FDA UNII | 1J3ZK6L6VY |
| Molecular Formula | C7 H16 |
| Molecular Weight | 100.20452000 |
| MDL Number | MFCD00009408 |
| Nikkaji Number | J43.565A |
| Beilstein | 1718739 |
Regulatory
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 mmHg @ 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 |
No sensory data available
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | Not determined |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| 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 |
| Dairy products, excluding products of category 02.0 (01.0) | 7.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | 5.00000 |
| Edible ices, including sherbet and sorbet (03.0) | 10.00000 |
| Processed fruit (04.1) | 7.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 10.00000 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 5.00000 |
| Bakery wares (07.0) | 10.00000 |
| Meat and meat products, including poultry and game (08.0) | 2.00000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | 2.00000 |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 5.00000 |
| Foodstuffs intended for particular nutritional uses (13.0) | 10.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 5.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 10.00000 |
| Ready-to-eat savouries (15.0) | 20.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | 5.00000 |
Potential Uses
Natural Occurrence
Synonyms
ethyl methyl propyl methane
2-
ethyl pentane
2-
ethylpentane
hexane, 3-methyl-
3-
methyl-hexane
3-
methylhexane
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).
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[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.