Basic information
- Standard SMILES
CC(C)c1ccc(C=O)cc1- InChIKey
WTWBUQJHJGUZCY-UHFFFAOYSA-N- Molecular formula
- C10H12O
- Average molar mass
- 148.2 g/mol
- Monoisotopic mass
- 148.088815
Names & identifiers
- Preferred name
- Cuminaldehyde
- IUPAC
- 4-propan-2-ylbenzaldehyde
- English name
- Cuminaldehyde
- Molecular formula
- C10H12O
- Molecular weight
- 148.2
Names & synonyms
4-isopropylbenzaldehydecuminaldehyde122-03-2cumaldehydecuminic aldehydecuminalp-cumic aldehydeCumic aldehydeCuminyl aldehydeBenzaldehyde, 4-(1-methylethyl)-P-ISOPROPYLBENZALDEHYDEp-Isopropylbenzenecarboxaldehyde
Show more names
OIL4-(1-methylethyl)-BenzaldehydeFEMA 2341ISOPROPYLBENZALDEHYDE
4-(1-Methylethyl)benzaldehyde4-(Propan-2-Yl)Benzaldehyde4-propan-2-ylbenzaldehydeP-isopropyl benzaldehydeFEMA No. 2341DTXSID9021974O0893NC35FNSC-4886
Database identifiers
- CAS
122-03-2- PubChem CID
- 326
- DTXSID
DTXSID9021974- ChEMBL
CHEMBL161577- ChEBI
CHEBI:28671- UNII
- O0893NC35F
- EC Number
- 204-516-9
- Nikkaji
- J5.347C
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Melting point
- 97 °C · 97 °C
- Boiling point
- 235 · 235-236 °C(lit.)
- Density
- 0.977 g/mL · 0.977 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.529(lit.)
- FEMA
- 2341 · 2341 | CUMINALDEHYDE
- FLAVIS Number
- 5.022 · 05.022 | 4-Isopropylbenzaldehyde
- Flash point
- 200 °F · 200 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 1 mL/4ML, · ethanol: soluble1mL/4ML, clear, colorless (70%)
- form
- Liquid
- color
- Clear colorless to yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. spicy cumin green herbal
- Odor Type
- spicy
- biological source
- synthetic
- Water Solubility
- insoluble
- Sensitive
- Air Sensitive
- Merck
- 14 · 14,2621
- JECFA Number
- 868 · 868
- BRN
- 636547 · 636547
- Dielectric constant
- 11 · 11.0(15℃)
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
- InChIKey
- WTWBUQJHJGUZCY-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(cc1)C(C)C
- LogP
- 3.17 · 3.17
- CAS DataBase Reference
- 122 · 122-03-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- CUMINALDEHYDE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 893 NC35F · O0893NC35F
- NIST Chemistry Reference
- 4 · Benzaldehyde, 4-(1-methylethyl)-(122-03-2)
- EPA Substance Registry System
- Cuminaldehyde (122-03-2)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 2 · 2
- RTECS
- 7000000 · CU7000000
- TSCA
- TSCA listed
- HS Code
- 29122900 · 29122900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 orally · LD50 orally in rats: 1390 mg/kg (Jenner)
- REACH Registrations
- Active
Safety & regulation
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CU7000000
- hs_code
- 29122900
- Toxicity
- LD50 orally in rats: 1390 mg/kg (Jenner)
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
OccurrenceReported in a large number of essential oils, cumin, Acacia farnesiana, cinnamon, bitter orange, Mexican lime, Eucalyptus globulus, rue, boldus, Artemisia hausiliensis and others. Also reported in lemon and mandarin peel oil, cinnamon bark, anise, clove bud, cumin seed, turmeric, parsley, calabash nutmeg (Monodora myristica Dunal), angelica root, thyme, beef, brandy, grape and mastic gum fruit oil.
UsesCuminaldehyde is a flavoring agent that is a liquid, colorless to yellow in appearance, with a strong pungent odor resembling cumin oil. It is insoluble in water and soluble in alcohol and ether. It is obtained from cumin oil. It is also termed p-, cumaldehyde, and cuminal.
UsesCuminaldehyde has been used to study larvicidal and adulticidal toxicity of monoterpenes against Culex pipiens. It has been used in evaluation of chemical composition, antimicrobial and antioxidant activities of essential oil and various extracts of Eucalyptus gilii.
General DescriptionCuminaldehyde is a constituent of cumin oil that exhibits strong antifungal and antibacterial activities.
Preparation methods
PreparationFrom p-isopropylbenzyl chloride and hexamethylenetetramine (Arctander, 1969).
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities.
Related reactions
81 records
Linked notes
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