Athanor by arbastro
download
Library

Cinnamaldehyde

Athanor · official

C9H8O · 132.16 g/mol

IUPAC name: (E)-3-phenylprop-2-enal

Also called cinnamon, cinnamal

Natural productsRings
Open in Athanor
The structure of Cinnamaldehyde
Drawn from its SMILES with RDKit
Harmful or irritantWarningMay cause an allergic skin reaction

Names and identifiers

IUPAC name
(E)-3-phenylprop-2-enal
Synonyms
cinnamon, cinnamal, Zimtaldehyde
+ 37 more

Cinnamal, 3-Phenylacrylaldehyde, 2-Propenal, 3-phenyl-, Phenylacrolein, 3-Phenylpropenal, 3-Phenyl-2-propenal, (E)-3-phenylprop-2-enal, Cassia aldehyde, Cinnamylaldehyde, 3-Phenylacrolein, (E)-3-Phenyl-2-propenal, Cinnemaldehyde, Cinnamyl aldehyde, Abion CA, Benzylideneacetaldehyde, beta-Phenylcrolein, 3-Fenylpropenal, 3-Phenyl-2-propenaldehyde, 3-Phenyl-2-propen-1-al, Acrolein, 3-phenyl-, FEMA No. 2286, Aldehyd skoricovy, NCI-C56111, Hefty Dog and Cat Repellent, SR60A3XG0F, NSC-16935, NSC-40346, (3E)-3-phenylprop-2-enal, (E)-3-Phenyl-propenal, XC-800, NSC16935, beta-phenylacrolein, RefChem:126247, cinnamic aldehyde, (E)-, trans-3-phenylprop-2-enaldehyde, 203-213-9, 604-377-8

Molecular formula
C9H8O
Empirical formula
C9H8O
Molecular weight
132.16 g/mol
Exact mass
132.05751
CAS number
104-55-2
PubChem CID
637511
Canonical SMILES
C1=CC=C(C=C1)C=CC=O
Isomeric SMILES
C1=CC=C(C=C1)/C=C/C=O
InChI
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
InChIKey
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Appearance
CBI; Other Solid; Liquid[1]
2 values

From EPA Chemical Data Reporting (CDR), the most authoritative source here.

ValueAs writtenSource
–shownCBI; Other Solid; Liquid[1] EPA Chemical Data Reporting (CDR)
–GREENISH-YELLOW LIQUID[2] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 91
Odor
PUNGENT, SPICY NOTE[2]
Solubility in water
In water, 1.42 × 10³ mg/L at 25 °C[2]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–SOLUBILITY: 1:5 IN 60%, 1:25 IN 50%, 1:2.5 IN 70% ALC[2] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 91
–shownIn water, 1.42X10+3 mg/L at 25 °C[2] Hazardous Substances Data Bank (HSDB)cites PMID:7241352 Valvani SC et al; J Pharm Sci 70: 502-7 (1981)
log P
log Kow = 1.90[2]
Vapor pressure
2.89 × 10⁻² mmHg at 25 °C[2]
Flash point
120 °C closed cup[2]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
10
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
2
TPSA (Ų)
17.1
Formal charge
0
XLogP3
1.9 PubChem
Complexity
121 PubChem
Stereocenters
None
Double-bond geometry
C3=C4: E
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C81.79%
  • H6.10%
  • O12.11%

Isotope pattern

100%132.0589.9%133.061134.064

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
1.9 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.17 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.93 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 132.16
  • log P ≤ 5 (Crippen): 1.9
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Harmonized EU classification (CLP Annex VI). Source [3].

  • Harmful or irritant
  • H317May cause an allergic skin reaction

Precautionary statements: P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

View all classifications (8)
  • [3] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH317
  • [3] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH317
  • [4] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.2% (5 of 2854) of reports.
  • [4] European Chemicals Agency (ECHA) · 2,854 reports · WarningH312, H315, H317, H319
  • [4] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 1.9% (3 of 161) of reports.
  • [4] European Chemicals Agency (ECHA) · 161 reports · WarningH312, H315, H317, H319, H335, H412
  • [4] European Chemicals Agency (ECHA) · 37 reportsThis chemical does not meet GHS hazard criteria for 100% (37 of 37) of all reports.
  • [4] European Chemicals Agency (ECHA) · WarningH315, H317, H319, H335

Storage

  • Do not use, pour, spill or store near heat or open flame. (cinnacure A3005)[2]

Incompatibilities

  • Rags soaked in sodium hydroxide and in (cinnamaldehyde) overheated and ignited owing to aerobic oxidation when they came into contact in a waste bin.[2]

Safety data sheets on the supplier’s page: AppChem, abcr GmbH, Alfa Chemistry.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  3. [3]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
  4. [4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  5. [5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  8. [8]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  9. [9]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  10. [10]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  11. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  12. ·Literature on PubChem

Data last updated 2026-10-14.