Benzaldehyde
Athanor · official
C7H6O · 106.12 g/mol
Also called bitter almond oil, benzenecarbaldehyde
WarningHarmful if swallowedNames and identifiers
- IUPAC name
- benzaldehyde
- Synonyms
- bitter almond oil, benzenecarbaldehyde, Benzoic aldehyde
+ 36 more
Phenylmethanal, Benzenecarbonal, Benzenecarboxaldehyde, Benzenemethylal, Benzaldehyde FFC, Benzene carbaldehyde, Benzene carboxaldehyde, benzanoaldehyde, Benzylaldehyde, NCI-C56133, Benzoic acid aldehyde, FEMA No. 2127, Caswell No. 076, Phenylformaldehyde, DTXSID8039241, NSC-7917, EPA Pesticide Chemical Code 008601, TA269SD04T, DTXCID90134, CHEBI:17169, NSC7917, Bitter almond oil,, RefChem:6618, 202-860-4, Benzoyl hydride, Benzaldehyde-alpha-d1, Benzadehyde, Benzyaldehyde, NSC 7917, Benzaldehyde [NF], Benzaldehyde-formyl-d, CHEMBL15972, Phenylmethanal benzenecarboxaldehyde, Benzaldehyde (NF), MFCD00801585, NCGC00091819-01
- Molecular formula
- C7H6O
- Empirical formula
- C7H6O
- Molecular weight
- 106.12 g/mol
- Exact mass
- 106.04186
- CAS number
- 100-52-7
- PubChem CID
- 240
- Canonical SMILES
- C1=CC=C(C=C1)C=O
- Isomeric SMILES
- C1=CC=C(C=C1)C=O
- InChI
- InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
- InChIKey
- HUMNYLRZRPPJDN-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
TemperaturePressureDensity
- Appearance
- Colorless or yellowish, strongly refractive volatile oil[4]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Benzaldehyde appears as a clear colorless to yellow liquid with a bitter almond odor. Flash point near 145 °F. More denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. The primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminate groundwater and nearby waterways. Used in flavoring and perfume making. [1] CAMEO Chemicals – CBI; Liquid [2] EPA Chemical Data Reporting (CDR) – COLOURLESS-TO-YELLOW LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs) –shown Colorless or yellowish, strongly refractive volatile oil [4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 150 - Odor
- Odor resembling oil of bitter almond[4]
- Melting point
- -26 °C[3]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source −26 °C -15 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. −26 °Cshown -26 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) −57.1 °C -57.1 °C [5] PAC Chemical Database, U.S. Department of Energy - Boiling point
- 179 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 179 °C 354 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 179 °Cshown 179 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 179 °C 179 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy - Density
- 1.041 @25 °C[5]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source – 1.046 at 68 °F (USCG, 1999) - Denser than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. – Relative density (water = 1): 1.05 [3] ILO-WHO International Chemical Safety Cards (ICSCs) –shown 1.041 @25 °C [5] PAC Chemical Database, U.S. Department of Energy - Solubility in water
- Solubility in water at 25 °C: poor[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source – less than 0.1 mg/mL at 67.1 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. – In water, 6950 mg/L at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 367 – Approximately 0.6% wt. at 20 °C [4] Hazardous Substances Data Bank (HSDB)cites Opgrande JL et al; Benzaldehyde. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2016). New York, NY: John Wiley & Sons. Online Posting Date: 16 May 2003 – Miscible with alcohol, ether, fixed and volatile oils [4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 150 – Solubility of water in benzaldehyde at 20 °C, wt%: 1.5 [4] Hazardous Substances Data Bank (HSDB)cites Opgrande JL et al; Benzaldehyde. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2016). New York, NY: John Wiley & Sons. Online Posting Date: 16 May 2003 –shown Solubility in water at 25 °C: poor [3] ILO-WHO International Chemical Safety Cards (ICSCs) - log P
- 1.48[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source – log Kow = 1.48 [4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 28 –shown 1.48 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - pKa
- pKa = 14.90[4]
- Vapor pressure
- Vapor pressure, Pa at 26 °C: 133[3]
6 values
2 of 4 sources agree on it (most common value).
Value As written Source 1 mmHg 1 mmHg at 79.2 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 5 mmHg 5 mmHg at 122.2 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 10 mmHg 10 mmHg at 144 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 1.27 mmHg 1.27 mm Hg at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Ambrose D et al; J Chem Therm 7: 1143-57 (1975) 1 mmHgshown Vapor pressure, Pa at 26 °C: 133 [3] ILO-WHO International Chemical Safety Cards (ICSCs) 0.127 mmHg 0.127 [mm Hg] @25 °C [5] PAC Chemical Database, U.S. Department of Energy - Flash point
- 63 °C c.c.[3]
4 values
3 of 3 sources agree on it (most common value).
Value As written Source 64 °C 148 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 63 °C 145 °F, 63 °C (Closed cup) [4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-17 73.9 °C 73.9 °C (Open cup) [4] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V3 737 (1978) 63 °Cshown 63 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Autoignition temperature
- 192 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 192 °C 378 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office. 192 °C 377 °F, 192 °C [4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-17 192 °Cshown 192 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Viscosity
- 1.321 cp at 25 °C[4]
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
- 8
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 1
- TPSA (Ų)
- 17.1
- Formal charge
- 0
- XLogP3
- 1.5 PubChem
- Complexity
- 72 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C79.23%
- H5.70%
- O15.08%
Isotope pattern
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
- 1.5 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.93 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.44 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 106.12
- log P ≤ 5 (Crippen): 1.5
- 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 [6].
- Harmful or irritant
- H302Harmful if swallowed
Precautionary statements: P264, P270, P301+P317, P330, P501
View all classifications (3)
- [6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH302
- [7] European Chemicals Agency (ECHA) · 3,000 reports · WarningH302, H319, H332, H336
- [4] Hazardous Substances Data Bank (HSDB) · DangerH227, H302, H312, H315, H317, H334, H401
First aid
- Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
- General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[8]
- Fresh air, rest.[3]
- Remove contaminated clothes. Rinse skin with plenty of water or shower.[3]
Storage
- Separated from incompatible materials. See Chemical Dangers. Well closed. Ventilation along the floor. Cool. Store in an area without drain or sewer access. Keep in the dark.[3]
- Store under nitrogen. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Air, light, and moisture sensitive.[4]
- Store in cool, dry, dark, well ventilated location. Separate from oxidizing materials, reducing agents, alkalies.[4]
- Store in a flammable liquid storage area or approved cabinet away from ignition sources and corrosive and reactive materials. Store under nitrogen in an area away from steam or water ... . Keep away from strong acids and oxidizers.[4]
Incompatibilities
- Incompatible materials: Strong oxidizing agents, strong reducing agents, strong bases, alkali metals, aluminum, iron, phenols, oxygen.[4]
- A strong reducing agent. Reacts violently with peroxyformic acid and other oxidizers.[4]
- The substance reacts with air, forming explosive peroxides. Reacts violently with performic acid, oxidants, aluminum, iron, bases, and phenol, causing fire and explosion hazard. May self-ignite if absorbed in combustible material with large surface area or otherwise dispersed over large areas. Reacts with rust, amines, alkalies, strong bases, reducing agents.[4]
- Benzaldehyde ... (will) react violently with 90% performic acid.[4]
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (600 MHz · H2O) · Human Metabolome Database (HMDB) (Bruker · 600 MHz · Water) · Human Metabolome Database (HMDB) (JEOL · 400 MHz · CDCl3) · SpectraBase (Varian A-60D)
- 13C NMRHazardous Substances Data Bank (HSDB) · Human Metabolome Database (HMDB) (NEVA · 15.09 MHz · CDCl3) · SpectraBase
- 17O NMRSpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive)
- MS-MSHuman Metabolome Database (HMDB) (positive) · Human Metabolome Database (HMDB) (EI-B (JEOL JMS-01-SG-2) · Positive) · Human Metabolome Database (HMDB) (EI-B (HITACHI M-68) · Positive) · Human Metabolome Database (HMDB) (EI-B (JEOL JMS-D-3000) · Positive) · Human Metabolome Database (HMDB) (EI-B (HP 5970) · Positive)
- LC-MSMassBank Europe (Q-Exactive Orbitrap, Thermo Scientfic; Ultimate 3000 HPLC, Thermo Scientfic · LC-ESI-QFT · POSITIVE) · MassBank Europe (TQD, Waters · LC-ESI-QQ · POSITIVE) · MassBank Europe (Vanquish UPHPLC - Q Exactive HF-X Orbitra, Thermo Scientific · LC-ESI-QFT · POSITIVE) · MassBank Europe (Vanquish UPHPLC - Q Exactive HF-X Orbitra, Thermo Scientific · LC-ESI-QFT · POSITIVE) · MassBank Europe (Orbitrap Q-Exactive HF-X, Thermo Scientific · LC-ESI-QFT · POSITIVE) · MassBank Europe (Thermo Fusion Orbitrap · LC-ESI-QFT · POSITIVE)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (JEOL JMS-01-SG-2 · EI-B · POSITIVE) · MassBank Europe (HITACHI M-68 · EI-B · POSITIVE) · MassBank Europe (JEOL JMS-D-3000 · EI-B · POSITIVE) · MassBank Europe (HP 5970 · EI-B · POSITIVE) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (BETWEEN SALTS)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- Near IRSpectraBase (INSTRUMENT PARAMETERS=INST=BRUKER,RSN=9945,REO=2,CNM=HEI,ZFF=2 · NIR Spectrometer= BRUKER IFS 88)
- Vapor Phase IRSpectraBase (Bruker IFS 85 · Gas-GC)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
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]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
- [3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [4]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [6]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
- [7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [8]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
- [9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [10]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [14]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.