Basic information
- Standard SMILES
CCC(C)(C)C1CCC(O)CC1- InChIKey
VDQZABQVXYELSI-UHFFFAOYSA-N- Molecular formula
- C11H22O
- Average molar mass
- 170.29 g/mol
- Monoisotopic mass
- 170.16706532
Names & identifiers
- Preferred name
- Cyclohexanol, 4-(1,1-dimethylpropyl)-
- IUPAC
- 4-(2-methylbutan-2-yl)cyclohexan-1-ol
- English name
- 4-TERT-AMYLCYCLOHEXANOL
- Molecular formula
- C11H22O
- Molecular weight
- 170.29
Names & synonyms
p-tert-AmylcyclohexanolCyclohexanol, 4-(1,1-dimethylpropyl)-Cyclohexanol, 4-tert-pentyl-4-tert-PentylcyclohexanolNSC 1246EINECS 226-311-3NSC 21165RefChem:580672Cyclohexanol, 4-tert-pentyl-(8CI)226-311-35349-51-920698-30-0
Show more names
4-tert-Amyl-1-cyclohexanolpara-tert-amyl cyclohexanol4-(1,1-Dimethylpropyl)cyclohexanol4-tert-pentylcyclohexanol, cis + trans4-tert-Amylcyclohexanol, cis + trans, 99%4-tert-Amylcyclohexanol,cis/transmixedisomers
4-Tert-Amylcyclohexanol4-(tert-Pentyl)cyclohexanoltrans-4-tert-Amylcyclohexanoltrans-4-(tert-Pentyl)cyclohexanol20698-29-7CIS-4-TERT-PENTYLCYCLOHEXANOLTRANS-4-TERT-PENTYLCYCLOHEXANOL4-(2-methylbutan-2-yl)cyclohexan-1-ol
Database identifiers
- CAS
20698-29-7、20698-30-0、5349-51-9- PubChem CID
- 79302
- DTXSID
DTXSID9040716- ChEMBL
CHEMBL3183330- UNII
- CE5FR4RF6H、X0DQ676P08
- EC Number
- 226-311-3、606-605-1
- Nikkaji
- J217.914H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Melting point
- 24 · 24-27 °C(lit.)
- Boiling point
- 154 · 154-155 °C40 mm Hg(lit.)
- Density
- 0.903 g/mL · 0.903 g/mL at 25 °C(lit.)
- refractive index
- 1.4637 · 1.4637 (estimate)
- Flash point
- 230 °F · >230 °F
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.601 · 3.601 (est)
- CAS DataBase Reference
- 5349 · 5349-51-9(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Cyclohexanol, 4-(1,1-dimethylpropyl)- (5349-51-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 132 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information
Chemical: Cyclohexanol, 4-tert-pentyl-
Cyclohexanol, 4-(1,1-dimethylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Cyclohexanol, 4-tert-pentyl-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclohexanol, 4-(1,1-dimethylpropyl)-: INACTIVE
Suppliers3 total
Carbone Scientific CO., LTD[email protected]
CHEMSAMPCO[email protected]
3B Scientific Corporation[email protected]
Related reactions
3 records
Linked notes
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