2-Methyl-1-phenyl-2-propanol

HCID 7531CAS 100-86-7
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(O)Cc1ccccc1
InChIKey
RIWRBSMFKVOJMN-UHFFFAOYSA-N
Molecular formula
C10H14O
Average molar mass
150.22 g/mol
Monoisotopic mass
150.10446507

Names & identifiers

Preferred name
2-Methyl-1-phenyl-2-propanol
IUPAC
2-methyl-1-phenylpropan-2-ol
English name
2-Methyl-1-phenyl-2-propanol
Molecular formula
C10H14O
Molecular weight
150.22

Names & synonyms

2-Methyl-1-phenyl-2-propanol100-86-72-Methyl-1-phenylpropan-2-ol1,1-DimethylphenylethanolDMBCDimethylbenzylcarbinolBenzylpropyl alcoholFEMA No. 2393DTXSID1047601N95NCI59MIBenzeneethanol, alpha,alpha-dimethyl-PHENETHYL ALCOHOL, alpha,alpha-DIMETHYL-
Show more names
Darocur 11731-PHENYL-2-METHYL-2-PROPANOLFEMA 2393surolene
DTXCID9027601RefChem:410249202-896-02-Benzyl-2-propanolBenzyldimethylcarbinoldimethyl benzyl carbinolPhenyl-tert-butanol1,1-Dimethyl-2-phenylethanol

Database identifiers

CAS
100-86-7
PubChem CID
7531
DTXSID
DTXSID1047601
ChEMBL
CHEMBL3183743
ChEBI
CHEBI:195903
UNII
N95NCI59MI
EC Number
202-896-0
Nikkaji
J9.769A

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

Density0.972-0.977
Solubility · 2 items

Soluble in mineral oil, most fixed oils and propylene glycol; insoluble in water

Soluble (in ethanol)

Boiling Point214-216 °C
Melting Point24 °C
Refractive Index1.514-1.517 (as supercooled liquid)
Physical Description · 3 items

Colorless liquid or melt; mp = 23-25 deg C; [Alfa Aesar MSDS]

Solid

Colourless to pale yellow viscous liquid or white crystalline solid; Warm, herbaceous, floral aroma

Physicochemical properties

Melting point
23 · 23-25 °C(lit.)
Boiling point
94 · 94-96 °C10 mm Hg(lit.)
Density
0.974 g/mL · 0.974 g/mL at 25 °C(lit.)
vapor pressure
1 hPa · 1hPa at 25℃
FEMA
2393 · 2393 | ALPHA,ALPHA-DIMETHYLPHENETHYL ALCOHOL
refractive index
20 · n20/D 1.514(lit.)

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1866 reports by companies from 8 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 · 4 items

Chemical: Benzeneethanol, .alpha.,.alpha.-dimethyl-

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 30-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21328

2-Methyl-1-phenyl-2-propanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

Causes somnolence, coma, and gastritis in oral lethal-dose studies of rodents; [RTECS] Safe when used as a flavoring agent in food; [EC: EFSA] May cause irritation; Harmful by ingestion; [Alfa Aesar MSDS] See alpha-Methylbenzyl alcohol and Phenylethyl alcohol.

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Acute toxicity (Oral) - Category 4

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Regulatory information

Regulatory Information · 4 items

Chemical: Benzeneethanol, .alpha.,.alpha.-dimethyl-

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 30-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21328

2-Methyl-1-phenyl-2-propanol: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
2
tsca
TSCA listed
rtecs
SG8050000
hs_code
29062900
Toxicity
The acute oral LD50 in rats was reported as 1.35 g/kg (1.02-1.68 g/kg) (Moreno, 1973). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Moreno, 1973).

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular

Uses & manufacturing

UsesUsed as a flavoring agent; [FDA]
Household ProductsInformation on 1 consumer products that contain Dimethylbenzyl Carbinol in the following categories is provided:；• Commercial / Institutional
Use Classification · 6 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzeneethanol, .alpha.,.alpha.-dimethyl-: ACTIVE
Applications · 3 items

OccurrenceReported found in cocoa.

Uses2-Methyl-1-phenyl-2-propanol is used in confecting floral essences, such as lily, narcissus, jasmine and keiskei and other advanced floral essences. Its acetic ester has fresh fragrance so that it has especial value.

Uses2-Methyl-1-phenyl-2-propanol was used in the preparation of 2-methyl-1-phenyl-2-propyl bromide.

Preparation methods

PreparationFrom acetone and benzyl magnesium chloride or benzyl magnesium bromide.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

14 records
New reaction record

Linked notes

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