Basic information
- CAS
21391-98-0- Standard SMILES
CC(C)C1CC=C(C=O)CC1- InChIKey
AEVLWICMAHGAMS-UHFFFAOYSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
Phellandral is a p-menthane monoterpenoid.
Names & identifiers
- Preferred name
- Phellandral
- IUPAC
- 4-propan-2-ylcyclohexene-1-carbaldehyde
- English name
- 4-isopropylcyclohexenecarbaldehyde
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
Phellandral21391-98-04-Isopropylcyclohexenecarbaldehydep-menth-1-en-7-al4-propan-2-ylcyclohexene-1-carbaldehyde1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-O55U5SW7ZREINECS 244-355-14-(1-METHYLETHYL)-1-CYCLOHEXENE-1-CARBOXALDEHYDE4-PROPAN-2-YLCYCLOHEXENE-1-CARBOXALDEHYDE4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehydeRefChem:860506
Show more names
p-Mentha-1-ene-7-al
4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde(S)-Phellandral4-Isopropyl-1-cyclohexene-1-carbaldehydeUNII-O55U5SW7ZR4-ISOPROPYLCYCLOHEX-1-ENE-1-CARBALDEHYDESCHEMBL220029orb3179674DTXSID50871323
Database identifiers
- CAS
21391-98-0- PubChem CID
- 89488
- DTXSID
DTXSID50871323- ChEBI
CHEBI:167401- UNII
- O55U5SW7ZR
- EC Number
- 244-355-1
- Nikkaji
- J16.788F
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
- 168
Physicochemical properties
- Boiling point
- 223 °C · 223°C (estimate)
- Density
- 0.93 · 0.9300
- refractive index
- 1.4911 · 1.4911 (estimate)
- Odor
- Powerful, but not pungent, green-herbaceous odor
- LogP
- 3.168 · 3.168 (est)
- FDA UNII
- 55 U5SW7ZR · O55U5SW7ZR
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H227-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P210-P280-P370+P378-P403+P235-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H227 (100%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H227-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
Uses4-isopropylcyclohexenecarbaldehyde has been suggested for use in perfume compositions as a fresh-herbaceous, green note in Lavender, Chypre, Fougere and novel variations of the Oakmoss-fruity-green topnote complex, etc.
Suppliers1 total
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Additional notes
DefinitionChEBI: Phellandral is a p-menthane monoterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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