CAS 6044-68-4 Acrolein dimethyl acetal (HCID 80145)

Names & identifiers

Preferred name: Acrolein dimethyl acetal
IUPAC: 3,3-dimethoxyprop-1-ene
English name: Acrolein dimethyl acetal
Molecular formula: C5H10O2
Molecular weight: 102.13

Names & synonyms

Acrolein dimethyl acetal3,3-Dimethoxy-1-propene3,3-Dimethoxypropene3,3Dimethoxypropene3,3Dimethoxy1propene3,3Dimethoxypropene11Propene, 3,3dimethoxyRefChem:552704227-936-46044-68-43,3-dimethoxyprop-1-ene1-Propene, 3,3-dimethoxy-

Show more names

ein DimethyLACROLEIN DIMETHYL3,3-dimethoxy-1-propen1,1-Dimethoxyprop-2-enePropenal dimethyl acetal

3,3-Dimethoxypropene-1acroleindimethylacetalEINECS 227-936-4NSC 84156BRN 1700037AI3-37780Acrolein,dimethyl acetalMFCD00008632

Database identifiers

CAS: 6044-68-4
PubChem CID: 80145
DTXSID: DTXSID30209185
EC Number: 227-936-4
Nikkaji: J51.034C

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 48

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Ethers, Other

Vapor Pressure85.0 [mmHg]

Physical DescriptionColorless liquid with an unpleasant odor; [Alfa Aesar MSDS]

Physicochemical properties

Boiling point: 89 · 89-90 °C(lit.)
Density: 0.862 g/mL · 0.862 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.395(lit.)
Flash point: 27 °F · 27 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Almost colorless
BRN: 1700037 · 1700037
InChI: InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3
InChIKey: OBWGMYALGNDUNM-UHFFFAOYSA-N
SMILES: C=CC(OC)OC
LogP: 0.653 · 0.653 (est)
CAS DataBase Reference: 6044 · 6044-68-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: Acrolein,dimethyl acetal(6044-68-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F
Risk Statements: 11 · 11
Safety Statements: 16 · 16-23-24/25-29-33
RIDADR: 3384 · UN 3384 6.1/PG 1
WGK Germany: 3 · 3
RTECS: 8500000 · UC8500000
HazardClass: 3.1 · 3.1
PackingGroup: II
HS Code: 2911000000 · 2911000000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 · Flam. Liq. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryIntravenous LD50 (mouse) = 56 mg/kg; [RTECS] Vapors may cause respiratory tract irritation and be narcotic at high concentrations; [Alfa Aesar MSDS]

Peroxide Forming Chemical · 3 items

3,3-Dimethoxypropene

D*: Other compounds that may form peroxides

Bretherick's

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: UC8500000
ridadr: UN 3384 6.1/PG 1
hs_code: 2911000000
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F
safety_code: 16-23-24/25-29-33
hazard_class: 3.1
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225
Hazard Classifications: Flam. Liq. 2
Precautionary statements: P210

Chemistry & industry

Applications

UsesAcrolein dimethyl acetal was used in the facile one step synthesis of 4-hydroxy-2E-nonenal and its dimethyl acetal via a cross-metathesis reaction with octen-3-ol.