Basic information
- CAS
139504-68-0- Standard SMILES
CCC(O)COC1CCCCC1C(C)(C)C- InChIKey
GQBVHGLNSHPKPG-UHFFFAOYSA-N- Molecular formula
- C14H28O2
- Average molar mass
- 228.37 g/mol
- Monoisotopic mass
- 228.20893014
Overview
See also: 1-((2-Tert-butyl)cyclohexyloxy)-2-butanol (annotation moved to); 1-(2-tert-Butyl cyclohexyloxy)-2-butanol (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- 2-tert-Butylcyclohexyloxybutanol
- IUPAC
- 1-(2-tert-butylcyclohexyl)oxybutan-2-ol
- English name
- 1-[[2-(1,1-Dimethylethyl)cyclohexyl]oxy]-2-butanol
- Molecular formula
- C14H28O2
- Molecular weight
- 228.37
Names & synonyms
2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]-2-t-Butylcyclohexyloxy-2-butanol2-tert-butylcyclohexyloxybutanol1-(2-tert-butylcyclohexyloxy)-2-butanol1DR20642YH2-t-butylcyclohexyloxybutanol1-[(2-tert-butylcyclohexyl)oxy]butan-2-olDTXSID008698962-Butanol, 1-((2-(1,1-dimethylethyl)cyclohexyl)oxy)-1-((2-tert-Butylcyclohexyl)oxy)butan-2-olEC 412-300-2RefChem:483682
Show more names
amber butanol1-(2-tert-Butyl cyclohexyloxy)-2-butanol1-(2- tert- butylcyclohexyl)oxybutan-2-ol1-[[2-(1,1-Dimethylethyl)cyclohexyl]oxy]-2-butanol
DTXCID008177912-T-BUTYLCYCLOHEXYLOXYBUTANOL [INCI]2-Butanol, 1-2-(1,1-dimethylethyl)cyclohexyloxy-412-300-2Amber core139504-68-01-(2-tert-butylcyclohexyl)oxybutan-2-olSCHEMBL118256
Database identifiers
- CAS
139504-68-0
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 195
Experimental & physicochemical properties
FragrancesFragrance Ingredient (1-(2-tert.-Butyl cyclohexyloxy)-2-butanol) -> IFRA transparency List
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 272.1 · 272.1±8.0 °C(Predicted)
- Density
- 0.92 · 0.92±0.1 g/cm3(Predicted)
- vapor pressure
- 6.19 Pa · 6.19Pa at 25℃
- pka
- 14.46 · 14.46±0.20(Predicted)
- Odor
- 100 % · at 100.00 %. woody amber ambrette
- Odor Type
- amber
- Water Solubility
- 45.7 mg/L · 45.7mg/L at 20℃
- Cosmetics Ingredients Functions
- PERFUMINGFRAGRANCE
- LogP
- 3.81 at · 3.81 at 25℃
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 DR20642YH · 1DR20642YH
Safety & regulation
GHS classification
GHS Classification
Warning
H319 (80.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1651 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]- 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: 1-[(2-tert-butylcyclohexyl)oxy]butan-2-ol (EC: 412-300-2)
2-Butanol, 1-2-(1,1-dimethylethyl)cyclohexyloxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2 (80.7%)
Safety data
- tsca
- TSCA listed
- risk_code
- 51/53
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 61
- Hazard statements
- H411
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
1-(2-tert.-Butyl cyclohexyloxy)-2-butanol
1-(2-tert.-Butyl cyclohexyloxy)-2-butanol; 1-(2-tert-Butylcyclohexyl)oxybutan-2-ol; 1-[(2-tert-Butylcyclohexyl)oxy]butan-2-ol; 1-(2-t.-Butyl cyclohexyloxy)-2-butanol; 1-(2-t-Butylcyclohexyl)oxybutan-2-ol; 1-[(2-t-Butylcyclohexyl)oxy]butan-2-ol; Amber Core (commercial name); Coramber (commercial name)
IFRA_STD_222.pdf
51
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]-: ACTIVE
Restriction Limits in the Finished Product (%)
0.24 [Products applied to the lips]
0.071 [Products applied to the axillae]
1.4 [Products applied to the face/body using fingertips]
1.3 [Products related to fine fragrances]
0.34 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.34 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Suppliers17 total
台州川旭医药科技有限公司
Related reactions
5 records
Compound notes
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