Basic information
- CAS
2503-46-0- Standard SMILES
COc1cc(CC(C)=O)ccc1O- InChIKey
LFVCJQWZGDLHSD-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Overview
structure given in first source; a smoke flavor compound
Names & identifiers
- Preferred name
- Guaiacylacetone
- IUPAC
- 1-(4-hydroxy-3-methoxyphenyl)propan-2-one
- English name
- 4-HYDROXY-3-METHOXYPHENYLACETONE
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
2503-46-04-Hydroxy-3-methoxyphenylacetoneGuaiacylacetone1-(4-hydroxy-3-methoxyphenyl)propan-2-one2-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-1-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPANONEUNII-0626DKI6FEEINECS 219-704-6NSC 16690NSC-16690DTXSID10750604-Hydroxy-3-methoxyphenylpropan-2-one
Show more names
Methyl vanillyl ketoneVanillyl methyl ketonevanilloyl methyl ketone2-Propiovanillone2-Methoxy-4-(2-oxopropyl)phenol1-(3-hydroxy-4-methoxyphenyl)acetone
(4-HYDROXY-3-METHOXYPHENYL)ACETONE1-(4-Hydroxy-3-methoxy-phenyl)-propan-2-oneHMP-oneRefChem:144603DTXCID10371992-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-(8CI)2-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-(8CI)(9CI)219-704-6
Database identifiers
- CAS
2503-46-0- PubChem CID
- 17262
- DTXSID
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Boiling point
- 126 · 126-127 °C/0.3 mmHg (lit.)
- Density
- 1.163 g/mL · 1.163 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.55(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Sparingly), Methanol (Slightly)
- form
- Oil
- pka
- 9.9 · 9.90±0.20(Predicted)
- color
- Pale Yellow to Yellow
- Water Solubility
- 1.101 e+004 · Soluble in alcohol and water, 1.101e+004 mg/L @ 25°C (est.).
- Sensitive
- Air Sensitive
- Henry's Law Constant
- 1.2 · 1.2×104 mol/(m3Pa) at 25℃, McFall et al. (2020)
- InChI
- 1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3
- InChIKey
- LFVCJQWZGDLHSD-UHFFFAOYSA-N
- SMILES
- COc1cc(CC(C)=O)ccc1O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29145090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers60 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
宁波君龙新材料有限公司0574 88552218 18969899212 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
阿法埃莎（中国）化学有限公司
Related reactions
10 records
Compound notes
Loading…