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Creative Commons Attribution-ShareAlike 3.0 United States Inherent Properties, Identifiers and References
ChemSpider ID: 235
Empirical Formula: C7H6O
Molecular Weight: 106.1219
Nominal Mass: 106 Da
Average Mass: 106.1219 Da
Monoisotopic Mass: 106.041865 Da
Systematic Name: benzaldehyde
SMILES: O=Cc1ccccc1
InChI: InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKey: HUMNYLRZRPPJDN-UHFFFAOYAE
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Original Reference(s)
Benzaldehyde (C6H5CHO) is a chemical compound consisting of a benzene ring with an aldehyde substituent. It is the simplest representative of the aromatic aldehydes and one of the most industrially used members of this family of compounds. At room temperature it is a colorless liquid with a characteristic and pleasant almond-like odor: benzaldehyde is an important component of the scent of almonds, hence its typical odor. It is the primary component of bitter almond oil extract, and can be extracted from a number of other natural sources in which it occurs, such as apricot, cherry, and laurel leaves, peach seeds and, in a glycoside combined form (amygdalin), in certain nuts and kernels. Currently benzaldehyde is primarily made from toluene by a number of different processes. Read more... or Edit at Wikipedia...
Data SourceExternal ID(s)
AKosAKI-BBS-00003184
BioCycBENZALDEHYDE
CambridgeSoft Corporation964
ChEBICHEBI:17169
ChemBankNCIStruc1_001459, NCIStruc2_001882
ChemDB3969499, 7240292
ChemExper Chemical DirectoryHaDH@@RVU[f@@@@
ChemIDplus000100527, 062637869, 064691572, 084238460, 068608753
ChemPacific36174
DiscoveryGate163063, 240, 261288, 296740, 432762, 499388
DTP/NCI167207, 314334, 7917, 93268
Egon WillighagenN/A, N/A
EPA DSSToxN/A, 137_CPDBAS_v5b, 150_EPAFHM_v4b, 345_HPVCSI_v2c, 221_HPVISD_v1b, 512_NTPHTS_v2b, 866_NTPBSI_v2b
Food and Agriculture Organization of the United Nations2989, Benzaldehyde
Istituto Superiore di Sanità661
Journal of Heterocyclic Chemistry19740943_51, 19891255_II, 19991189_2A
KEGGC00261, D02314
KUMGMghl.PD_Mitscher_leg0.170
LeadScopeLS-27
MTDPNSC314334
Nature Chemical Biologynchembio814-comp15
NCGCNCGC00091819-01
NIAID158668
NIST1961368913, 3516415176, 358688235, 602410008
NIST Chemistry WebBook602410008
NMRShiftDB10005737
Oxford University Chemical Safety DataN/A
PubChem240
Ryan ScientificLT00939687
Single Depositionsbenzaldehyde, c1ccccc1(C=O), O=CC1=CC=CC=C1, InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Thomson Pharma00027019, 00656424, 00656426, 01353487, 01388798, 01408724, 01412210, 01414096, 01426446, 01454869, ...
UM-BBDc0279
UsefulChemUC0231
WikipediaBenzaldehyde
Creative Commons Attribution-ShareAlike 3.0 United States Disclaimer (Details...) Supplemental Information

User Data

  • experimental physchem properties
    • Melting Point: -56 C
    • Boiling Point: 178
    • Boiling Point: 179 C
    • Flash Point: 63 C (closed cup)
    • Specific Gravity: 1.040-1.047
    • Refraction Index: 1.544 - 1.547
    • logP: 1.48
  • miscellaneous
    • Appearance: colourless to yellow liquid with a sweet, strong almond odour
  • miscellaneous
    • Appearance: colourless to yellow liquid with an almond-like odour
    • Stability: Stable. Combustible. Incompatible with strong oxidizing agents,strong acids, reducing agents, steam. Air, light and moisture-sensitive.
    • Toxicity: ORL-RAT LD50 1300 mg kg-1, SCU-RBT LD50 5000 mg kg-1, ORL-GPG LD50 1000 mg kg-1
    • Safety: Safety glasses, adequate ventilation.
  • experimental physchem properties
    • Solubility: -1.19
(Details...) Names and Synonyms Creative Commons Attribution-ShareAlike 3.0 United States

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

100-52-7[RN]
202-860-4[EINECS]
Almond artificial essential oil
Artificial almond oil
Artificial essential oil of almond
Benzal alcohol
benzaldehyde[Wiki]
Benzenecarboxaldehyde
Benzenemethylal
Benzoic aldehyde
Oil Of bitter almond
Phenylmethanal
Synthetic oil of bitter almond
Artificial Bitter Almond Oil
Artificial Bitter Almond Oil
Ben zoyl hydride
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde [USAN]
Benzaldehyde FFC
benzanoaldehyde
Benzene carbaldehyde
Benzene carboxaldehyde
Benzene methylal
Benzenecarbinal
Benzenecarbonal
Benzoyl hydride
Bitter almond oil, synthetic
Phenylmethanal.
(Details...) Database ID(s) Creative Commons Attribution-ShareAlike 3.0 United States

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Caswell No. 076
FEMA No. 2127
HSDB 388
NCI-C56133
AI3-09931
C00261
c0279
CCRIS 2376
CHEBI:17169
D02314
EPA Pesticide Chemical Code 008601
ghl.PD_Mitscher_leg0.170
LS-27
NCGC00091819-01
nchembio814-comp15
NSC 7917
NSC7917
UN1990
(Details...) Predicted Properties
LogP: ACD/LogP: 1.64
XLogP: 1.70
ALOGPS: 2.02 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.64 ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 5.5): 10.38 ACD/BCF (pH 7.4): 10.38
ACD/KOC (pH 5.5): 185.84 ACD/KOC (pH 7.4): 185.84
#H bond acceptors: 1 #H bond donors: 0
#Freely Rotating Bonds: 1 Polar Surface Area: 17.07 Å2
Index of Refraction: 1.566 Molar Refractivity: 33 cm3
Molar Volume: 101 cm3 Polarizability: 13.08 10-24cm3
Surface Tension: 38.8 dyne/cm Density: 1.049 g/cm3
Flash Point: 62.8 °C Enthalpy of Vaporization: 41.5 kJ/mol
Boiling Point: 178.7 °C at 760 mmHg Vapour Pressure: 0.974 mmHg at 25°C
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Spectra
Type: HNMR
Comments: Benzaldehyde HNMR Solvent: CDCl3 Instrument: Varian Inova 300MHZ Drexel University
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Type: CNMR
Comments: Benzaldehyde CNMR Solvent: CDCl3 Instrument: Varian Inova 500MHZ Drexel University
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Type: Near Infrared
Comments: public domain
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