Basic information
- CAS
2230-87-7- Standard SMILES
CC(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C- InChIKey
XHXUANMFYXWVNG-USWWRNFRSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Overview
Neomenthyl acetate is a p-menthane monoterpenoid.
Names & identifiers
- Preferred name
- (+)-Neomenthyl acetate
- IUPAC
- [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
- English name
- neomenthyl acetate
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
(+)-Neomenthyl acetateCyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1S,2S,5R)-Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1S-(1alpha,2alpha,5beta))-RefChem:390616Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, [1S-(1.alpha.,2.alpha.,5.beta.)]-219-856-3Neomenthyl acetate(1S)-(+)-Neomenthyl acetate2552-91-2(1S,2S,5R)-2-isopropyl-5-methylcyclohexyl acetate(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
Show more names
Nsc122112Menthol, acetate, neo-XHXUANMFYXWVNG-USWWRNFRSA-NMenthol, acetate, trans-1,3,trans-1,4-Cyclohexanol, acetate, (1.alpha.,2.alpha.,5.beta.)-rel-(1R*,2R*,5S*)-2-Isopropyl-5-methyl-1-cyclohexanol acetateCyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1R,2R,5S)-rel-Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1.alpha.,2.alpha.,5.beta.)-
d-Neomenthyl acetateCyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1S,2S,5R)-2230-87-7[(1S,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] acetateNeomenthol acetatementyl acetateMenthol, acetate, (1R,3S,4S)-(+)-D-Neomenthyl acetate; (1S,2S,5R)-2-isopropyl-5-methylcyclohexyl acetate
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 198
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1a,2a,5b)-) -> IFRA transparency List
Physicochemical properties
- Melting point
- 37.5 °C · 37.5 °C(Solv: methanol (67-56-1))
- Boiling point
- 229.1 · 229.1±8.0 °C(Predicted)
- Density
- 0.92 · 0.92±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Colourless
- Stability
- Volatile
- LogP
- 4.182 · 4.182 (est)
- Symbol(GHS)
- 9 · GHS09
- Hazard statements
- 411 · H411
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
Danger
H228 (100%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P273, P280, P370+P378, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H411 (100%): 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)
Hazard information
Regulatory InformationChemical: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, [1S-(1.alpha.,2.alpha.,5.beta.)]-
Other Safety InformationIMAP assessments - Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, [1S-(1.alpha.,2.alpha.,5.beta.)]-: Human health tier I assessment
Hazard Classes and Categories
Aquatic Chronic 2 (100%)
Flam. Sol. 1 (100%)
Safety data
- Symbol(GHS)
- GHS09
- Hazard statements
- H411
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1S,2S,5R)-: ACTIVE
Applications
UsesNeomenthyl Acetate is an essential oil component of Mentha piperita (Peppermint) that exhibits anti-fungal properties.
Suppliers3 total
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Additional notes
DefinitionChEBI: (+/-)-Menthyl acetate is a p-menthane monoterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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