Basic information
- CAS
5577-44-6- Standard SMILES
CCCC=CC=CC=O- InChIKey
DVVATNQISMINCX-UHFFFAOYSA-N- Molecular formula
- C8H12O
- Average molar mass
- 124.18 g/mol
- Monoisotopic mass
- 124.088815
Overview
octa-2,4-dienal has been reported in Solanum lycopersicum, Mangifera indica, and other organisms with data available.
Names & identifiers
- Preferred name
- Octa-2,4-dienal
- IUPAC
- octa-2,4-dienal
- English name
- 2,4-OCTADIENAL
- Molecular formula
- C8H12O
- Molecular weight
- 124.18
Names & synonyms
Octa-2,4-dienal2,a4-aOctadienaloct-2,4-dienalSCHEMBL225646SCHEMBL7297392AKOS030228179NS00121175trans,trans-2,4-OctadienalFEMA 37212,4-OCTADIENALT2 T4 OCTADIENAL2,4-OCTADIEN-1-AL
Show more names
2 4-OCTADIENAL 97+% PREDOMINANTLY &2,4-Octadienal, predominantly trans,trans2,4-Octadienal, predominantly trans,trans >=95%, FG2,4-Octadienal, predominantly trans,trans
Database identifiers
- CAS
5577-44-6- PubChem CID
- 61874
- DTXSID
DTXSID10863562
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 112
Physicochemical properties
- Boiling point
- 88 °C/10 · 88 °C/10 mmHg (lit.)
- Density
- 0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.526(lit.)
- FLAVIS Number
- 5.186 · 05.186 | 2,4-Octadienal
- Flash point
- 174 °F · 174 °F
- storage temp.
- 2 · 2-8°C
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fatty reminiscent of pear vegetable green
- Odor Type
- green
- biological source
- synthetic
- JECFA Number
- 1181 · 1181
- Major Application
- flavors and fragrances
- InChI
- 1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+
- InChIKey
- DVVATNQISMINCX-YTXTXJHMSA-N
- SMILES
- CCC\C=C\C=C\C=O
- LogP
- 2.4 · 2.400 (est)
- FDA UNII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Usesflavors and fragrances
Suppliers25 total
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
Syntechem Co.,Ltd[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
BOC Sciences[email protected]
湖北东曹化学科技有限公司027-83238443 13343438265 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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