CAS 5471-51-2 4-(4'-Hydroxyphenyl)-2-butanone (HCID 21648)

Names & identifiers

Preferred name: 4-(4'-Hydroxyphenyl)-2-butanone
IUPAC: 4-(4-hydroxyphenyl)butan-2-one
English name: Raspberry Ketone
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

5471-51-2Raspberry ketone4-(4-Hydroxyphenyl)butan-2-oneFrambinoneOxyphenalon4-(p-Hydroxyphenyl)-2-butanoneRasketone2-Butanone, 4-(4-hydroxyphenyl)-4-Hydroxybenzylacetonep-Hydroxybenzyl acetone4-(3-Oxobutyl)phenol1-(p-Hydroxyphenyl)-3-butanone

Show more names

4-(4-HYDROXYPHENYL)-2-BUTANONEOXYPHENYLONFEMA 2588Rheosmin4-(4-Hydroxyphenyl)-2-butanone 5471-51-2RASBERRY KETONE

1-(4-Hydroxyphenyl)-3-butanone2-BUTANONE, 4-(p-HYDROXYPHENYL)-FEMA No. 2588p-hydroxyphenylbutan-2-one4-(4'-hydroxyphenyl)-2-butanoneDTXSID50444957QY1MH15BGNSC-26515

Database identifiers

CAS: 5471-51-2
PubChem CID: 21648
DTXSID: DTXSID5044495
ChEMBL: CHEMBL105912
ChEBI: CHEBI:68656
UNII: 7QY1MH15BG
EC Number: 226-806-4
Nikkaji: J31.103K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 146

Physicochemical properties

Melting point: 81 · 81-85 °C (lit.)
Boiling point: 200 °C · 200°C
Density: 1.0326 · 1.0326 (rough estimate)
vapor pressure: 40 Pa · 40Pa at 25℃
refractive index: 1.525 · 1.5250 (estimate)
FEMA: 2588 · 2588 | 4-(P-HYDROXYPHENYL)-2-BUTANONE
FLAVIS Number: 7.055 · 07.055 | 4-(p-Hydroxyphenyl)butan-2-one
storage temp.: under inert gas (argon)
solubility: 95 % · 95% ethanol: soluble50mg/mL, clear to slightly hazy, colorless to faint yellow or tan
pka: 9.99 · 9.99±0.15(Predicted)
form: Liquid
color: Clear colorless
Odor: 10 % · at 10.00 % in dipropylene glycol. sweet berry jam raspberry ripe floral
Odor Type: berry
biological source: synthetic
Water Solubility: Insoluble in water.
JECFA Number: 728 · 728
BRN: 776080 · 776080
Henry's Law Constant: 1.8 · 1.8×104 mol/(m3Pa) at 25℃, HSDB (2015)
Major Application: flavors and fragrances
Cosmetics Ingredients Functions: PERFUMINGFRAGRANCESKIN CONDITIONING
InChI: 1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
InChIKey: NJGBTKGETPDVIK-UHFFFAOYSA-N
SMILES: CC(=O)CCc1ccc(O)cc1
LogP: 0.935 · 0.935-1.33 at 20℃
CAS DataBase Reference: 5471 · 5471-51-2(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 4 · 4-(P-HYDROXYPHENYL)-2-BUTANONE
EWG's Food Scores: 1 · 1
FDA UNII: 7 QY1MH15BG · 7QY1MH15BG
NIST Chemistry Reference: 2 · 2-Butanone, 4-(4-hydroxyphenyl)-(5471-51-2)
EPA Substance Registry System: 2 · 2-Butanone, 4-(4-hydroxyphenyl)- (5471-51-2)
UNSPSC Code: 85151701 · 85151701
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22
Safety Statements: 26 · 26-36/37/39-36
WGK Germany: 2 · 2
RTECS: 8925000 · EL8925000
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29145011 · 29145011
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
Hazardous Substances Data: 5471 · 5471-51-2(Hazardous Substances Data)
REACH Registrations: Active

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
tsca: TSCA listed
rtecs: EL8925000
hs_code: 29145011
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-36
Storage Class: 11 - Combustible Solids
Hazard statements: H302
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P301+P312+P330
Hazardous Substances Data: 5471-51-2(Hazardous Substances Data)

Chemistry & industry

Applications · 6 items

Uses1. Raspberry Ketone is used in the preparation of food spices with sweetening effect, can also be used for cosmetics and soap flavor. 2. Raspberry Ketone is widely used in strawberry, raspberry, pineapple, peaches and other food flavors, usually used as a fixing agent in the fruity flavor. In daily flavor, it can be used in formulations such as jasmine, gardenia flowers and tuberose. As a modifier, it can be used in jasmine, gardenia, tuberose and other fragrant daily flavor. In food flavors, it is mostly used for strawberries, pineapple, peaches, plums, mayberry and other fragrance. In medicine, it is mostly used as intermediates.

Description4-(p-Hydroxyphenyl)-2-butanone has a sweet, fruity, raspberry preserves odor. May be prepared by catalytic hydrogenation of phydroxy-benzylidene acetone in the presence of platinum black in ether or methanol or in the presence of palladium absorbed on charcoal.

OccurrenceReported found European cranberry, raspberry, blackberry, loganberry and sea buckthorn (Hippophae rhamnoides L.).

UsesThe primary aroma compound of red raspberries, used in perfume compositions, shampoos, cosmetics and as a food additive. Also an impurity in the synthesis of Dobutamine (D494445).

UsesIntermediates of Liquid Crystals

Uses4-(4-Hydroxyphenyl)-2-butanone is used in perfumery, in cosmetics, and as a food additive to impart a fruity odor.

Upstream & downstream products

Upstream raw materials

Downstream products

methyl [4-(3-oxobutyl)phenoxy]acetate 2-Butanone, 4-[4-(2-oxiranylmethoxy)phenyl]-(4(3-Hydroxy-3-methyl-butyl)-phenoxy)-acetic acid

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes · 1 item

DefinitionChEBI: A ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics.