Cyclohexyl salicylate
Basic information
- CAS
25485-88-5- Standard SMILES
O=C(OC1CCCCC1)c1ccccc1O- InChIKey
NUQDJSMHGCTKNL-UHFFFAOYSA-N- Molecular formula
- C13H16O3
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.10994437
Overview
odorant stimulant
Names & identifiers
- Preferred name
- Cyclohexyl salicylate
- IUPAC
- cyclohexyl 2-hydroxybenzoate
- English name
- Benzoicacid,2-hydroxy-,cyclohexylester
- Molecular formula
- C13H16O3
- Molecular weight
- 220.26
Names & synonyms
Cyclohexyl salicylateCyclohexyl 2-hydroxybenzoate25485-88-5Benzoic acid, 2-hydroxy-, cyclohexyl esterT78SEL6WEFNSC-406675DTXSID2051928RefChem:565577DTXCID1030490400-410-3607-733-0Cyclohexyl o-hydroxybenzoate
Show more names
Cyclohexyl salicylatCyclohexy salicylate2-Hydroxybenzoic acid=cyclohexyl2-Hydroxybenzoic acid cyclohexyl
Salicylic acid, cyclohexyl esterSalicylate de cyclohexyleCyclohexylsalicylateSalicylate de cyclohexyle [French]NSC 406675BRN 2728574Benzoicacid,2-hydroxy-,cyclohexylesterUNII-T78SEL6WEF
Database identifiers
- CAS
25485-88-5- PubChem CID
- 101330
- DTXSID
DTXSID2051928- UNII
- T78SEL6WEF
- EC Number
- 400-410-3、607-733-0
- Nikkaji
- J354.749C
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 233
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Cyclohexyl salicylate) -> IFRA transparency List
PlasticizersPlasticizer
Physical DescriptionCBI; Liquid
Physicochemical properties
- Boiling point
- 192 · 192-193 °C(Press: 30 Torr)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- vapor pressure
- 0.001 · 0.001-0.055Pa at 20℃
- pka
- 8.13 · 8.13±0.30(Predicted)
- Odor
- 100 % · at 100.00 %. floral balsam sweet green
- Odor Type
- floral
- LogP
- 4.5 · 4.5-4.7 at 35℃ and pH7
- Surface tension
- 65 · 65-72.8mN/m at 1.1-5mg/L and 18.5-25℃
- FDA UNII
- 78 SEL6WEF · T78SEL6WEF
- EPA Substance Registry System
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
H411 (> 99.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3156 reports by companies from 6 notifications to the ECHA C&L Inventory.
H411 (95.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 176 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, cyclohexyl ester
Benzoic acid, 2-hydroxy-, cyclohexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, cyclohexyl ester 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: cyclohexyl salicylate (EC: 400-410-3)
Benzoic acid, 2-hydroxy-, cyclohexyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Aquatic Chronic 2 (95.5%)
Aquatic Chronic 2 (> 99.9%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 7,000,000 - <8,500,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 5 consumer products that contain Benzoic acid, 2-hydroxy-, cyclohexyl ester in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzoic acid, 2-hydroxy-, cyclohexyl ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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