beta-Cyclocitral
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Basic information
- CAS
432-25-7- Standard SMILES
CC1=C(C=O)C(C)(C)CCC1- InChIKey
MOQGCGNUWBPGTQ-UHFFFAOYSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
Beta-cyclocitral is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.
Names & identifiers
- Preferred name
- beta-Cyclocitral
- IUPAC
- 2,6,6-trimethylcyclohexene-1-carbaldehyde
- English name
- beta-Cyclocitral
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
beta-Cyclocitral432-25-72,6,6-trimethylcyclohex-1-ene-1-carbaldehyde1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDEDTXSID704714277Y0U2X29GDTXCID5027142CHEBI:53177RefChem:567277FEMA NO. 3639, BETA-207-081-3
Show more names
β-cyclocitralβ-cyclocitralGradeFEMA 36392,2-Dimethyl-6-methylenecyclohexane-1-carbaldehyde
b-cyclocitral2,6,6-Trimethylcyclohexene-1-carbaldehyde.beta.-Cyclocitral1-Formyl-2,6,6-trimethyl-1-cyclohexeness-Cyclocitralbeta-cyclocitrol2,6,6-trimethylcyclohex-1-enecarbaldehydeMFCD00079078
Database identifiers
- CAS
432-25-7、52844-21-0- PubChem CID
- 9895
- DTXSID
DTXSID7047142- ChEBI
CHEBI:53177- UNII
- 77Y0U2X29G
- EC Number
- 207-081-3
- Nikkaji
- J127.248I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 199
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2,6,6-Trimethyl-1&2-cyclohexen-1-carboxaldehyde) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Boiling Point62.00 to 63.00 °C. @ 3.00 mm Hg
Physicochemical properties
- Melting point
- 62 · 62-63 C
- Boiling point
- 62 · 62-63 °C3 mm Hg(lit.)
- Density
- 0.943 g/mL · 0.943 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.497(lit.)
- FEMA
- 3639 · 3639 | 2,6,6-TRIMETHYL-1&2-CYCLOHEXEN-1-CARBOXALDEHYDE
- FLAVIS Number
- 5.121 · 05.121 | 2,6,6-Trimethyl-1-cyclohexen-1-carboxaldehyde
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
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
This chemical does not meet GHS hazard criteria for 53.3% (64 of 120) of all reports.
Warning
H302 (40.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 120 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (40.8%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1760
- hs_code
- 29122990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-: ACTIVE
Applications
OccurrenceReported found in tea, apricot, melon, tomato, tomato paste, ginger, rum, Japanese plum, plumcot, mango, apple brandy, calamus, buckwheat, Bourbon vanilla, cape gooseberry and maté.
Usesbeta-Cyclocitral is used as flavoring agent, nutrient, stabilizers, surfactants and emulsifiers.
Upstream & downstream products
Upstream raw materials
Related reactions
22 records
Compound notes
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