Basic information
- Standard SMILES
CC(CO)c1ccccc1- InChIKey
RNDNSYIPLPAXAZ-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
Overview
2-Phenyl-1-propanol is a member of benzenes.
Names & identifiers
- Preferred name
- 2-Phenyl-1-propanol
- IUPAC
- 2-phenylpropan-1-ol
- English name
- 2-Phenyl-1-propanol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
Show more names
Database identifiers
- CAS
98103-87-8- 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 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 84.7
Experimental & physicochemical properties
Solubility
Soluble in oils; Slightly soluble in water
Soluble (in ethanol)
Boiling Point
113.00 to 114.00 °C. @ 14.00 mm Hg
219 °C
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
Colourless liquid; Sweet floral lilac, hyacinth type aroma
Physicochemical properties
- Boiling point
- 110 · 110-111 °C10 mm Hg(lit.)
- Density
- 0.975 g/mL · 0.975 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.526(lit.)
- Flash point
- 201 °F · 201 °F
- color
- A colourless liquid.
- CAS DataBase Reference
- 98103 · 98103-87-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 2 · 2
- RTECS
- 8590000 · SG8590000
- Toxicity
- 50 value · The acute oral LD50 value in rats was reported as 2.3 ± 0.407 g/kg (McGee, 1974). The acute dermal LD50 value in rabbits exceeded 5 g/kg (McGee, 1974)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 93.1% (268 of 288) of all reports.
Not Classified
Aggregated GHS information provided per 288 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
Hazards Summary
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]
Safety data
- wgk
- 2
- rtecs
- SG8590000
- Toxicity
- The acute oral LD50 value in rats was reported as 2.3 ± 0.407 g/kg (McGee, 1974). The acute dermal LD50 value in rabbits exceeded 5 g/kg (McGee, 1974)
- safety_code
- 23-24/25
Chemistry & industry
Pharmacology
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationBy catalytic hydrogenation of the corresponding aldehyde.
Suppliers6 total
Additional notes
DefinitionChEBI: 2-Phenyl-1-propanol is a member of benzenes.
Related reactions
No reaction records under the current filter.
Linked notes
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