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Basic information
- CAS
16807-48-0- Standard SMILES
CC(=O)C1C(=O)C=C(C)OC1=O- InChIKey
PGRHXDWITVMQBC-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.148 g/mol
- Monoisotopic mass
- 168.04225874
Names & identifiers
- Preferred name
- Dehydroacetic acid
- IUPAC
- 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione
- English name
- Dehydroacetic acid
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
DHAdhaa3-ACETYL-6-METHYL-2H-PYRAN-2,4(3H)-DIONE2H-Pyran-2-one, 3-acetyl-4-hydroxy-6-methyl-Geogard(R) 221DEHYDRANONEBiocide 470FGeogard(R) 361Geogard(R) 111ADA,Dehydroacetic
Database identifiers
- CAS
16807-48-0、520-45-6- PubChem CID
- 122903
- DTXSID
DTXSID6020014- ChEMBL
CHEMBL284127- ChEBI
CHEBI:137426- EC Number
- 208-293-9
- Nikkaji
- J5.151I
Properties
Physicochemical properties
- Melting point
- 111 · 111-113 °C (lit.)
- Boiling point
- 270 °C · 270 °C (lit.)
- Density
- 1.1816 · 1.1816 (rough estimate)
- bulk density
- 700 kg/m3 · 700kg/m3
- vapor pressure
- 0.001 hPa · 0.001 hPa (20 °C)
- refractive index
- 1.4611 · 1.4611 (estimate)
- Flash point
- 157 °C · 157°C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 2 g/l · 2g/l
- form
- Fine Crystalline Powder
- pka
- 5.53 · 5.53±0.40(Predicted)
- color
- Light yellow or cream
- PH
- 4 · 4 (2g/l, H2O, 20℃)
- Odor
- almost odorless. slightly bitter-sweet taste.
- Water Solubility
- 500 mg/L · 500mg/L at 25℃
- Merck
- 14 · 14,2865
- BRN
- 6129 · 6129
- Henry's Law Constant
- 2.9 · 2.9×101 mol/(m3Pa) at 25℃, HSDB (2015)
- Stability
- Stable. Incompatible with oxidizing agents, bases, reducing agents.
- Cosmetics Ingredients Functions
- PRESERVATIVE
- Cosmetic Ingredient Review (CIR)
- Dehydroacetic acid (520-45-6)
- InChI
- 1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
- InChIKey
- PGRHXDWITVMQBC-UHFFFAOYSA-N
Safety & regulation
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UP8050000
- hs_code
- 29322980
- Toxicity
- LD50 orally in rats: 1000 mg/kg (Spencer)
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-26
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Autoignition Temperature
- 336 °C
- Precautionary statements
- P264-P270-P301+P312-P501
- Hazardous Substances Data
- 520-45-6(Hazardous Substances Data)
Chemistry & industry
Applications
DescriptionDehydroacetic acid is an obsolete fungicide. It is highly soluble in water and is also a volatile substance. Ecotoxicological data is scarce. Dehydroacetic acid is moderately toxic to mammals via the oral route, is a neurotoxin and irritant.
UsesDehydroacetic acid (DHS) is used as stabilizer for cosmetic and pharmaceutical products due to its fungicide and bactericide activity, as additive for PVC-stabilizers and for the syntheses of veterinary medicines. Product Data Sheet
UsesGeogard(R) 111a preservative is based on dehydroacetic acid (DHA) and therefore are recognized by major cosmetic, toiletry and fragrance regulatory authorities worldwide for use in cosmetic and personal care products.
UsesGeogard(R) 221 preservative is based on dehydroacetic acid (DHA) and benzyl alcohol, and therefore is recognized by major cosmetic, toiletry and fragrance regulatory authorities worldwide for use in cosmetic and personal care products.
UsesGeogard(R) 361 preservative is based on six synergistic components, all with wide global regulatory acceptance: dehydroacetic acid (DHA); salicylic acid; benzoic acid; phenoxyethanol; benzyl alcohol; and benzethonium chloride.
Usesantifungal, antibacterial
Usesdehydroacetic acid is a preservative with low sensitizing potential. This is a weak acid used as a fungi-and bacteria-destroying agent in cosmetics. The presence of organic matter decreases its effective ness. It is not irritating or allergy causing when applied on the skin.
UsesDehydroacetic Acid (DHA) is a preservative that is a crystalline powder with a solubility of less than 0.1 g in 100 g of water at 25°C. It can undergo a variety of chemical reactions which give it utility in many applications. It is used at 0.01–0.5% for microbiological growth inhibition in various foods. It is used for cut or peeled squash, with no more than 65 ppm remaining in or on the prepared squash.
General DescriptionDehydroacetic acid is a pyrone derivative, that is typically synthesized by the base-catalyzed dimerization of diketene. It is used as a preservative in pharmaceutical, food and cosmetic products.Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
Related reactions
9 records
Compound notes
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