CAS 15890-36-5 4-Isopropylcyclohexanol (HCID 20739)

Substructure search Find similar structures

Basic information

CAS: 15890-36-5
Standard SMILES: CC(C)C1CCC(O)CC1
InChIKey: DKKRDMLKVSKFMJ-UHFFFAOYSA-N
Molecular formula: C9H18O
Average molar mass: 142.24 g/mol
Monoisotopic mass: 142.13576519

Names & identifiers

Preferred name: 4-Isopropylcyclohexanol
IUPAC: 4-propan-2-ylcyclohexan-1-ol
English name: 4-Isopropylcyclohexanol
Molecular formula: C9H18O
Molecular weight: 142.24

Names & synonyms

4-ISOPROPYLCYCLOHEXANOL4621-04-9Cyclohexanol, 4-(1-methylethyl)-p-IsopropylcyclohexanolCyclohexanol, 4-isopropyl-DTXSID2047149DTXCID0027149NSC-211233N745V536FRefChem:524339225-035-0trans-4-Isopropylcyclohexanol

Show more names

Ccris 8052trans-4-Isopropylcyclohexanol>trans-4-(1-Methylethyl)cyclohexanoltrans-4-isopropylcyclohexanol - [K83290]Cyclohexanol, 4-(1-methylethyl)-, trans-

15890-36-54-iso-Propylcyclohexanol22900-08-9cis-4-isopropylcyclohexanolcis-opropylcyclohexanolCyclohexanol, 4-(1-methylethyl)-, cis-Cyclohexanol, p-isopropyl-4-(Propan-2-Yl)Cyclohexan-1-Ol

Database identifiers

CAS: 15890-36-5、22900-08-9、4621-04-9
PubChem CID: 20739
DTXSID: DTXSID2047149
ChEMBL: CHEMBL3187028
UNII: 365047QI0X、Q5HS2TR1NE
EC Number: 225-035-0
Nikkaji: J3.739.583H、J34.007C、J779.154B

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 90

Experimental & physicochemical properties

Kovats Retention Index · 3 items

1173

1165

1651；1683

Physicochemical properties

Melting point: 6 °C · 6°C(lit.)
Boiling point: 94 °C/5mmHg · 94°C/5mmHg(lit.)
Density: 0.915 · 0.9150
refractive index: 1.464 to · 1.4640 to 1.4680
pka: 15.3 · 15.30±0.40(Predicted)
form: clear liquid
color: Colorless to Almost colorless
InChI: InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3/t8-,9-
InChIKey: DKKRDMLKVSKFMJ-KYZUINATSA-N
SMILES: [C@@H]1(O)CC[C@@H](C(C)C)CC1
CAS DataBase Reference: 15890 · 15890-36-5
FDA UNII: 365047 QI0X · 365047QI0X

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 1596 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

Chemical: Cyclohexanol, 4-(1-methylethyl)-

Status: Active Update: 02-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19659

Cyclohexanol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazard Classes and CategoriesEye Dam. 1 (97.6%)

Regulatory information

Regulatory Information · 3 items

Chemical: Cyclohexanol, 4-(1-methylethyl)-

Status: Active Update: 02-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19659

Cyclohexanol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

Chemistry & industry

Uses & manufacturing

Household ProductsInformation on 1 consumer products that contain Cyclohexanol, 4-(1-Methylethyl)- in the following categories is provided:；• Commercial / Institutional

Use ClassificationFragrance Ingredients

General Manufacturing InformationCyclohexanol, 4-(1-methylethyl)-: ACTIVE