Basic information
- CAS
3815-30-3- Standard SMILES
COc1ccc(/C=C/C(C)=O)cc1- InChIKey
WRRZKDVBPZBNJN-ONEGZZNKSA-N- Molecular formula
- C11H12O2
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.08372962
Names & identifiers
- Preferred name
- p-Methoxybenzylideneacetone
- IUPAC
- (E)-4-(4-methoxyphenyl)but-3-en-2-one
- English name
- 4-Methoxybenzalacetone
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
1-(p-Methoxyphenyl)-1-buten-3-onep-Methoxybenzylideneacetone3815-30-34-Methoxybenzalacetone4-(4-Methoxyphenyl)-3-buten-2-onep-AnisalacetoneAnisalacetone4-Methoxybenzylideneacetonep-MethoxybenzalacetoneMethyl p-methoxystyryl ketone3-Buten-2-one, 4-(4-methoxyphenyl)-4'-Methoxybenzylideneacetone
Show more names
(E)-4-(4-methoxyphenyl)but-3-en-2-onetrans-4-(4-Methoxyphenyl)-3-buten-2-oneMepyramine Impurity 4trans-(4-Methoxybenzylidene)acetone(E)-4-(p-Methoxyphenyl)-3-buten-2-oneAnti-4-(4-methoxyphenyl)-3-butene-2-one3-Buten-2-one, 4-(4-methoxyphenyl)-, (E)-3-Buten-2-one, 4-(4-methoxyphenyl)-, (3E)-3-Buten-2-one, 4-(p-methoxyphenyl)-, trans-
p-Methoxystyryl methyl ketone4-Methoxystyryl methyl ketone3-Buten-2-one, 4-(p-methoxyphenyl)-trans-4-MethoxybenzalacetoneNSC 79464-(p-Methoxyphenyl)-3-buten-2-oneMethyl-p-methoxycinnamylketoneNSC 31752
Database identifiers
- CAS
3815-30-3、943-88-4- PubChem CID
- 736889
- DTXSID
DTXSID301282472- ChEMBL
CHEMBL72155- UNII
- 79U9LYF10I
- EC Number
- 213-404-9、624-386-0
- Nikkaji
- J408.820D、J7.181A
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
FragrancesFragrance substance (Anisylidene acetone) -> IFRA amendment 40
LogP2.25
Physicochemical properties
- Melting point
- 72 · 72-74 °C
- Boiling point
- 80 °C · 80 °C(Press: 5 Torr)
- Density
- 1.048 · 1.048±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- LogP
- 2.148 · 2.148 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26
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
H317 (98.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 214 reports by companies from 3 notifications to the ECHA C&L Inventory.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information
Chemical: 3-Buten-2-one, 4-(4-methoxyphenyl)-
Chemical: 3-Buten-2-one, 4-(4-methoxyphenyl)-, (E)-
REACH registered substance: 4-(4-methoxyphenyl)-3-buten-2-one (EC: 213-404-9)
3-Buten-2-one, 4-(4-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Sens. 1B (98.1%)
Skin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362
Chemistry & industry
Uses & manufacturing
IFRA Fragrance Standards
Anisylidene acetone
3-Butene-2-one, 4-(4-methoxyphenyl) ester; 4-(p-methoxyphenyl)-3-butene-2-one; Methyl p-methoxycinnamyl ketone
IFRA_STD_109.pdf
40
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
General Manufacturing Information3-Buten-2-one, 4-(4-methoxyphenyl)-: ACTIVE
Upstream & downstream products
Downstream products
Suppliers16 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
Related reactions
3 records
Compound notes
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