2-tert-Butylcyclohexanol

HCID 26068

Substructure search Find similar structures

Basic information

CAS: 13491-79-7
Standard SMILES: CC(C)(C)C1CCCCC1O
InChIKey: DLTWBMHADAJAAZ-UHFFFAOYSA-N
Molecular formula: C10H20O
Average molar mass: 156.26 g/mol
Monoisotopic mass: 156.15141526

Overview

See also: 2-tert-Butylcyclohexanol, cis- (annotation moved to); Cyclohexanol, 2-(1,1-dimethylethyl)-, (1R,2R)-rel- (annotation moved to).

Names & identifiers

Preferred name: 2-tert-Butylcyclohexanol
IUPAC: 2-tert-butylcyclohexan-1-ol
English name: 2-tert-Butylcyclohexanol
Molecular formula: C10H20O
Molecular weight: 156.27

Names & synonyms

2-tert-Butylcyclohexanolo-tert-ButylcyclohexanolCyclohexanol, 2-(1,1-dimethylethyl)-DTXSID40447992-(1,1-dimethylethyl)cyclohexanolortho-tert-ButylcyclohexanolUNII-0T84N6X2PMCyclohexanol, 2-tert-butyl-EINECS 236-806-60T84N6X2PMDTXCID2024799J47.451G

Show more names

VERDOLORTHO TERTIARY BUTYL CYCLOHEXANOLpine hexanolOtb CyclohexanolO-TERT-BUTYL CYCLOHEXANOL4-Tert-Butyl CyclonexanolYLANATALKOHOL-ORTHO CA. 80 P.2-(1,1-dimethylethyl)-cyclohexano2-TERT-BUTYLCYCLOHEXANOL USP/EP/BP

RefChem:89417236-806-6DLTWBMHADAJAAZ-UHFFFAOYSA-N13491-79-72-tert-butylcyclohexan-1-ol2-t-butylcyclohexanolMFCD000014722-(tert-butyl)cyclohexan-1-ol

Database identifiers

CAS: 13491-79-7、5448-22-6、7214-18-8、98104-30-4
PubChem CID: 26068
DTXSID: DTXSID4044799
ChEMBL: CHEMBL3184925
EC Number: 236-806-6
Nikkaji: J47.451G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 123

Experimental & physicochemical properties

FragrancesFragrance Ingredient (2-tert-Butylcyclohexanol) -> IFRA transparency List

Physicochemical properties

Melting point: 43 · 43-46 °C(lit.)
Boiling point: 209 °C · 209 °C
Density: 0.902 g/mL · 0.902 g/mL at 25 °C(lit.)
refractive index: 1.4583 · 1.4583 (estimate)
Flash point: 175 °F · 175 °F
pka: 15.33 · 15.33±0.40(Predicted)
form: solid
Odor: 100 % · at 100.00 %. pine camphor minty phenolic patchouli
Odor Type: herbal
Cosmetics Ingredients Functions: PERFUMINGFRAGRANCE
InChI: 1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3
InChIKey: DLTWBMHADAJAAZ-UHFFFAOYSA-N
SMILES: CC(C)(C)C1CCCCC1O
LogP: 3.092 · 3.092 (est)
EWG's Food Scores: 1 · 1
FDA UNII: 0 T84N6X2PM · 0T84N6X2PM
EPA Substance Registry System: 2 · Cyclohexanol, 2-(1,1-dimethylethyl)- (13491-79-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety Statements: 24 · 24/25
RIDADR: 1325 · UN 1325 4.1/PG 3
WGK Germany: 2 · 2
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 16.9% (270 of 1595) of reports.

Warning

H319 (80.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 1595 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Cyclohexanol, 2-(1,1-dimethylethyl)-

Cyclohexanol, 2-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

(-)-Trans-2-tert-butylcyclohexanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Cyclohexanol, 2-(1,1-dimethylethyl)-: Human health tier I assessment

Hazard Classes and CategoriesEye Irrit. 2A (80.7%)

Safety data

wgk: 2
tsca: TSCA listed
ridadr: UN 1325 4.1/PG 3
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients

General Manufacturing InformationCyclohexanol, 2-(1,1-dimethylethyl)-: ACTIVE

Applications · 3 items

Uses2-tert-Butylcyclohexanol as an isomer of the better known para-derivative, this alcohol is used in a similar way, mainly to lend power and radiation to soap perfumes where woody, Cedar-like, Pine-like or even Patchouli-like effects should be emphasized. Its minty character limits its use to a few fragrance types, and it will rarely enter the perfume formulation al more than one or two percent.

Uses2-tert-Butylcyclohexanol was used in the synthesis of 2-tert-butylcyclohexyl methacrylate via reaction with methacryloyl chloride in the presence of triethylamine.

General Description2-tert-Butylcyclohexanol is the major metabolite of (+/-)-2-tert-butylcyclohexanone.

Preparation methods

PreparationBy hydrogenation of 2-tertiury-Butyl-phenol.

Upstream & downstream products

Downstream products

4-tert-Butylcyclohexanol 2-tert-Butylcyclohexanone

Suppliers41 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]

Related reactions

10 records

New reaction record

HRID 850243As reactantuspto-grants-2000_01

HRID 865909As reactantuspto-grants-1996_10

HRID 1613541As productAs reactantuspto-grants-1993_03

HRID 1613543As reactantuspto-grants-1993_03

HRID 1613544As reactantuspto-grants-1993_03

HRID 1613545As reactantuspto-grants-1993_03

HRID 1613546As reactantuspto-grants-1993_03

HRID 1613548As reactantuspto-grants-1993_03

Compound notes

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