3-(4-Methoxyphenyl)-1-propanol

HCID 79406

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Basic information

CAS: 5406-18-8
Standard SMILES: COc1ccc(CCCO)cc1
InChIKey: NIIDHUCLROLCBU-UHFFFAOYSA-N
Molecular formula: C10H14O2
Average molar mass: 166.22 g/mol
Monoisotopic mass: 166.09937969

Overview

3-(4-methoxyphenyl)propan-1-ol is a member of methoxybenzenes.

Names & identifiers

Preferred name: 3-(4-Methoxyphenyl)-1-propanol
IUPAC: 3-(4-methoxyphenyl)propan-1-ol
English name: 3-(4-METHOXYPHENYL)-1-PROPANOL
Molecular formula: C10H14O2
Molecular weight: 166.22

Names & synonyms

3-(4-Methoxyphenyl)propan-1-ol5406-18-83-(4-Methoxyphenyl)-1-propanolAI3-05562DTXSID20202382RefChem:493254DTXCID20124873226-463-04-MethoxybenzenepropanolBenzenepropanol, 4-methoxy-3-(4-methoxyphenyl)propanolMFCD00002952

Show more names

NSC 53114-methoxyphenylpropanol4-Methoxybenzene-1-propanol3-(P-METHOXYPHENYL)PROPANOL3-(4-Methoxyphenyl)propane-1-ol

3-(p-Methoxyphenyl)-1-propanol3-p-MethoxyphenylpropanolS9PVU97PBV3- pound 4-methoxyphenyl)propan-1-ol4-METHOXY-BENZENEPROPANOL1-(4-Methoxyphenyl)-3-propanolNSC-53111-Propanol, 3-(p-methoxyphenyl)-

Database identifiers

CAS: 5406-18-8
PubChem CID: 79406
DTXSID: DTXSID20202382
ChEBI: CHEBI:168467
UNII: S9PVU97PBV
EC Number: 226-463-0
Nikkaji: J217.970I

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 106

Experimental & physicochemical properties

Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point: 26 °C · 26 °C(lit.)
Boiling point: 164 · 164-168 °C18 mm Hg(lit.)
Density: 1.006 · 1.0060 (rough estimate)
refractive index: 20 · n20/D 1.532(lit.)
FLAVIS Number: 2.173 · 02.173 | 3-(4-Methoxyphenyl)propan-1-ol
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: liquid
pka: 15.08 · 15.08±0.10(Predicted)
color: Colourless
InChI: InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3
InChIKey: NIIDHUCLROLCBU-UHFFFAOYSA-N
SMILES: C1(CCCO)=CC=C(OC)C=C1
LogP: 1.667 · 1.667 (est)
FDA UNII: 9 PVU97PBV · S9PVU97PBV
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: Eyeshields, Gloves
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2906190090 · 2906190090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

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

Benzenepropanol, 4-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.