2-Hepten-1-al
Basic information
- CAS
2463-63-0- Standard SMILES
CCCCC=CC=O- InChIKey
NDFKTBCGKNOHPJ-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Overview
hept-2-enal has been reported in Punica granatum, Aloe africana, and other organisms with data available.
Names & identifiers
- Preferred name
- 2-Hepten-1-al
- IUPAC
- hept-2-enal
- English name
- TRANS-2-HEPTENAL
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
2-Hepten-1-alCHEBI:61724n-hept-2-enal(E);-Hept-2-enalEpitope ID:143638SCHEMBL120185SCHEMBL514956NDFKTBCGKNOHPJ-UHFFFAOYSA-NSB85381DB-044672DB-261073NS00021928
Show more names
HEPTENALhept-2-enalFEMA 31652-HEPTENALT2 HEPTENALbutylacrolein2-Heptene-1-one(E)-2-HEPTEN-1-ALHEPT-2(TRANS)-ENAL
Database identifiers
- CAS
2463-63-0- PubChem CID
- 17167
- DTXSID
DTXSID4062436
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.5
Physicochemical properties
- Boiling point
- 90 · 90-91 °C50 mm Hg(lit.)
- Density
- 0.857 g/mL · 0.857 g/mL at 25 °C(lit.)
- vapor density
- 1 · >1 (vs air)
- FEMA
- 3165 · 3165 | TRANS-2-HEPTENAL
- refractive index
- 20 · n20/D 1.450(lit.)
- FLAVIS Number
- 5.07 · 05.070 | 2-Heptenal
- Flash point
- 128 °F · 128 °F
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. green fatty
- Odor Type
- green
- Henry's Law Constant
- 5 · 5.0×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- LogP
- 2.11 · 2.11
- Substances Added to Food (formerly EAFUS)
- 2 · 2-HEPTENAL
- EPA Substance Registry System
- 2 · 2-Heptenal (2463-63-0)
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
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
- F
- 10-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MJ8795000
- ridadr
- UN 1988 3/PG 3
- risk_code
- 10-20/21-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- hazard_code
- Xn
- safety_code
- 16-36/37
- Hazard statements
- H312-H317-H302-H226
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Applications
Description2-Heptenal has a pungent green somewhat fatty odor, pleasant only on extreme dilution. May be prepared by oxidation of butylallyl alcohol.
OccurrenceReported found in soybean oil, potato chips, cranberry, raisin, strawberry, asparagus, peas, tomato, Russian cheeses, butter, caviar, fatty fsh, roasted turkey, cooked beef, cured pork, pork fat and liver, cognac, flberts, pecans, peanuts, soy- bean, beans, mango, walnut, unprocessed rice, malt, wort and lingonberry
Preparation methods
PreparationBy oxidation of butylallyl alcohol.
Additional notes
DefinitionChEBI: An enal consisting of hept-2-ene having an oxo group at the 1-position.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…