2-Phenyl-1-propanol (HCID 14295)

Names & identifiers

Preferred name: 2-Phenyl-1-propanol
IUPAC: 2-phenylpropan-1-ol
English name: beta-Methylphenethyl alcohol
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

2-Phenylpropan-1-ol2-Phenyl-1-propanol1123-85-9Hydratropic alcoholbeta-Methylphenethyl alcohol2-Phenylpropyl alcoholHydratropyl alcohol1-Hydroxy-2-phenylpropane2-Phenylpropanol-11-Propanol, 2-phenyl-Benzeneethanol, beta-methyl-FEMA No. 2732

Show more names

FEMA 27322-PHENYL PROPYL ALCOHOL3-Bromo-β2-phenylpropan-HYDRATROPAALKOHOLhydratropylalcohol

DTXSID8037756NSC-523227ZYZ88DWUPHENETHYL ALCOHOL, beta-METHYL-DTXCID6017756RefChem:478219214-379-7Benzeneethanol, .beta.-methyl-

Database identifiers

CAS: 1123-85-9
PubChem CID: 14295
DTXSID: DTXSID8037756
ChEMBL: CHEMBL2323841
ChEBI: CHEBI:193640
UNII: 27ZYZ88DWU
EC Number: 214-379-7
Nikkaji: J69.580G

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 84

Experimental & physicochemical properties

Density0.971-0.978

Solubility · 2 items

Soluble in oils; Slightly soluble in water

Soluble (in ethanol)

Boiling Point · 2 items

113.00 to 114.00 °C. @ 14.00 mm Hg

219 °C

Refractive Index1.523-1.530

Physical Description · 2 items

Colorless liquid; [Alfa Aesar MSDS]

Colourless liquid; Sweet floral lilac, hyacinth type aroma

Kovats Retention Index · 3 items

1144.6

1179

1975.1；1920

Physicochemical properties

Melting point: -37 °C · -37 °C
Boiling point: 110 · 110-111 °C/10 mmHg (lit.)
Density: 0.975 g/mL · 0.975 g/mL at 25 °C (lit.)
vapor pressure: 3.45 hPa · 3.45hPa at 25℃
FEMA: 2732 · 2732 | BETA-METHYLPHENETHYL ALCOHOL
refractive index: 20 · n20/D 1.526(lit.)
FLAVIS Number: 2.073 · 02.073 | 2-Phenylpropan-1-ol
Flash point: 201 °F · 201 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
pka: 14.79 · 14.79±0.10(Predicted)
Specific Gravity: 1.015 · 1.015
color: Colorless to Almost colorless
Odor: 100 % · at 100.00 %. green spicy hyacinth balsam lilac honeysuckle
Odor Type: balsamic
biological source: synthetic
Water Solubility: insoluble
JECFA Number: 1459 · 1459
BRN: 1906760 · 1906760
Major Application: flavors and fragrances
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKey: RNDNSYIPLPAXAZ-UHFFFAOYSA-N
SMILES: CC(CO)c1ccccc1
LogP: 1.8 at · 1.8 at 20℃
CAS DataBase Reference: 1123 · 1123-85-9(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): BETA-METHYLPHENETHYL ALCOHOL
FDA UNII: 27 ZYZ88DWU · 27ZYZ88DWU
NIST Chemistry Reference: Benzeneethanol, «beta»-methyl-(1123-85-9)
EPA Substance Registry System: Benzeneethanol, .beta.-methyl- (1123-85-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 f · P280f
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 23 · 23-24/25-36
WGK Germany: 2 · 2
RTECS: 8590000 · SG8590000
TSCA: TSCA listed
HS Code: 29062900 · 29062900
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 93.1% (268 of 288) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 268 of 288 companies (only 6.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 288 reports by companies from 5 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 268 of 288 reports by companies.；There are 4 notifications provided by 20 of 288 reports by companies with hazard statement code(s).；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, .beta.-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 09-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30222

Benzeneethanol, .beta.-methyl-: 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 environment

Hazards Summary · 1 item

Causes changes in liver, bladder, and kidney weights, changes in erythrocyte count, normocytic anemia, and weight loss in 13-week oral studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; Harmful by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesNot Classified

Regulatory information

Regulatory Information · 4 items

Chemical: Benzeneethanol, .beta.-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 09-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30222

Benzeneethanol, .beta.-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 2
tsca: TSCA listed
rtecs: SG8590000
hs_code: 29062900
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 23-24/25-36
Storage Class: 10 - Combustible liquids
Hazard statements: H302
REACH Registrations: Active
Precautionary statements: P280f

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular

Uses & manufacturing

UsesUsed as a flavoring agent; [FDA]

Use Classification · 4 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzeneethanol, .beta.-methyl-: ACTIVE

Applications · 3 items

Descriptionβ-Methylphenethyl alcohol has a faint, aromatic odor reminiscent of hyacinth. May be prepared by reduction of the corresponding aldehyde with zinc and acetic acid and subsequent saponification of the sodium salt; two optically active isomers (d- and l-) are known.

Uses2-Phenyl-1-propanol was used to study the synergism between enzyme catalysis and microwave irradiation.

General DescriptionThe mass spectra of 2-phenyl-1-propanol was studied by positive- and negative-ion-fast atom bombardment-mass spectrometric ionization technique.

Preparation methods

PreparationBy reduction of the corresponding aldehyde with zinc and acetic acid and subsequent saponification of the sodium salt; two optically active isomers (d- and l-) are known