Liral
Basic information
- CAS
130066-44-3- Standard SMILES
CC(C)(O)CCCC1=CCC(C=O)CC1- InChIKey
ORMHZBNNECIKOH-UHFFFAOYSA-N- Molecular formula
- C13H22O2
- Average molar mass
- 210.31 g/mol
- Monoisotopic mass
- 210.16197994
Overview
structure in first source
Names & identifiers
- Preferred name
- Liral
- IUPAC
- 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
- English name
- Lyral
- Molecular formula
- C13H22O2
- Molecular weight
- 210.31
Names & synonyms
31906-04-4Liral4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehydehydroxyisohexyl 3-cyclohexene carboxaldehyde4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-DTXSID1027970QUE43B9Z2QDTXCID607970RefChem:789491250-863-4Lyral
Show more names
NeolignanKOVYRALleerallflavor LyralLyral solutionLyral USP/EP/BPNew-Lilialdehyde
4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehydeMFCD00019423hydroxymethylpentylcyclohexenecarboxaldehydeHYDROXYMETHYLPENTYLCYCLOHEXENE-CARBOXYALDEHYDE4-(4-hydroxy-4-methylpentyl)cyclohex-3-encarbaldehyd4(4-hydroxy-4-methylpentyl)3-cyclohexene carboxaldehydeEINECS 250-863-4UNII-QUE43B9Z2Q
Database identifiers
- CAS
130066-44-3、31906-04-4- PubChem CID
- 91604
- DTXSID
DTXSID1027970- ChEMBL
CHEMBL3182066- UNII
- QUE43B9Z2Q
- EC Number
- 250-863-4
- Nikkaji
- J68.877K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 241
Experimental & physicochemical properties
CosmeticsCosmetics ingredient -> Base; Fragrance
Fragrances
Fragrance Ingredient (3 and 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde) -> IFRA transparency List
Fragrance Ingredient (3(or 4)-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde) -> IFRA transparency List
Physical DescriptionCBI; Liquid
Physicochemical properties
- Boiling point
- 289.85 °C · 289.85°C (rough estimate)
- Density
- 0.995 g/mL · 0.995 g/mL at 20 °C
- refractive index
- 1.486 · 1.486-1.493
- Flash point
- 93 °C · 93 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Benzene (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Liquid
- pka
- 15.31 · 15.31±0.29(Predicted)
- color
- Colourless to Pale Yellow
- Odor
- 100 % · at 100.00 %. floral muguet cyclamen rhubarb woody
- Odor Type
- floral
- Cosmetics Ingredients Functions
- PERFUMINGFRAGRANCE
- InChI
- 1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3
- InChIKey
- ORMHZBNNECIKOH-UHFFFAOYSA-N
- SMILES
- [H]C(=O)C1CCC(CCCC(C)(C)O)=CC1
- LogP
- 2.08 · 2.080
- CAS DataBase Reference
- 31906 · 31906-04-4(CAS DataBase Reference)
- EWG's Food Scores
- 4 · 4-7
- FDA UNII
- 43 B9Z2Q · QUE43B9Z2Q
- EPA Substance Registry System
- 3 · 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)- (31906-04-4)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- PPE
- Eyeshields, Gloves
- RIDADR
- 1230 · UN1230 - class 3 - PG 2 - Methanol, solution
- WGK Germany
- 2 · 2
- RTECS
- 2850000 · GW2850000
- F
- 10 · 10-23
- TSCA
- TSCA listed
- Storage Class
- 10 · 10 - Combustible liquids
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
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-
3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - HICC: Human health tier II assessment
Hazard Classes and Categories
Skin Sens. 1A (97.9%)
Skin sensitisation - category 1A
Reproductive toxicity - effects on or via lactation
Skin Sens. 1A
Skin Sens. 1A
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GW2850000
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 850,000 - <1,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household Products
Cosmetics product ingredient: Hydroxyisohexyl 3-cyclohexene carboxaldehyde (Lyral)
Information on 83 consumer products that contain Hydroxyisohexyl 3-Cyclohexene Carboxaldehyde in the following categories is provided:
Information on 18 consumer products that contain Lyral in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-: ACTIVE
Applications
Useshydroxyisohexyl 3-cyclohexene carboxaldehyde is fragrance with a light floral scent. It may cause skin irritation.
UsesLyral (mixture of isomers) is a suspected fragrance allergen.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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