CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Liquid |
|---|---|
| Boiling Point | 90.00 to 93.00 °C. @ 760.00 mm Hg |
| Melting Point | 91.00 °C. @ 760.00 mm Hg |
| Density | 0.799-0.804 |
| Vapor Pressure | 47.4 [mmHg] |
| Refractive Index | 1.388-1.393 |
| Kovats Retention Index | 632 638 639 649 639 640 620 635 643 644.21 645.33 648.21 650.03 664.9 645 647 648 650 651 651 670 655 661 635 647 631 661 629 668 645 665 645 631 645 645 643 643 628 663 636.27 637 637 639 625 637 634 637 637 640 639 631 644 641.7 649.3 |
| Chemical Classes | Other Classes -> Aldehydes |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Exclamation Mark Irritant GHS07  Environment GHS09 |
| GHS Hazard Statements |
H225:Flammable liquids H317:Sensitisation, Skin H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation H411:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233:Keep container tightly closed. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 86.13 g/mol |
|---|---|
| XLogP3 | 1.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 86.073164938 g/mol |
| Monoisotopic Mass | 86.073164938 g/mol |
| Topological Polar Surface Area | 17.1 Ų |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Complexity | 41.2 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
2-methylbutanal is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal.