2,3-Butanedione-13C2
Basic information
- CAS
1173018-75-1- Standard SMILES
[13CH3]C(=O)C([13CH3])=O- InChIKey
QSJXEFYPDANLFS-ZDOIIHCHSA-N- Molecular formula
- C4H6O2
- Average molar mass
- 88.07 g/mol
- Monoisotopic mass
- 88.0434891
Overview
See also: Butanedione (annotation moved to).
Names & identifiers
- Preferred name
- 2,3-Butanedione-13C2
- IUPAC
- (1,4-13C2)butane-2,3-dione
- English name
- 2,3-Butanedione-13C2
- Molecular formula
- C4H6O2
- Molecular weight
- 86.08924
Names & synonyms
2,3-Butanedione-13C21173018-75-1(1,4-13C2)Butane-2,3-dione2,3-Butanedione-1,4-13C22,3-Butanedione-1,4-13C2, 99 atom % 13C, 97% (CP)Biacetyl-13C2NSC 8750-13C2Diacetyl-13C2Butanedione-13C22,3-Butadione-13C2DiMethylglyoxal-13C22,3-Dioxobutane-13C2
Show more names
2,3-Diketobutane-13C2DiMethyl Diketone-13C2
Database identifiers
- CAS
1173018-75-1- PubChem CID
- 71309459
- EC Number
- 694-187-1
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 71.5
Physicochemical properties
- Density
- 1.003 g/mL · 1.003 g/mL at 25 °C
- Flash point
- 7 °C · 7°C
- storage temp.
- 2 · 2-8°C
- form
- liquid
- Boiling point
- 88 °C · 88°C
- InChI
- 1S/C4H6O2/c1-3(5)4(2)6/h1-2H3/i1+1,2+1
- InChIKey
- QSJXEFYPDANLFS-ZDOIIHCHSA-N
- SMILES
- [13CH3]C(=O)C([13CH3])=O
- UNSPSC Code
- 12352115 · 12352115
- Symbol(GHS)
- 2 · GHS02, GHS05, GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302+H332-H315-H318-H335
- Precautionary statements
- 210 · P210-P233-P261-P280-P305+P351+P338+P310-P370+P378
- target organs
- Respiratory system
- RIDADR
- 2346 · UN 2346
- WGK Germany
- 2 · 2
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
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- wgk
- 2
- ridadr
- UN 2346
- Signal word
- Danger
- Symbol(GHS)
- GHS02, GHS05, GHS07
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H302+H332-H315-H318-H335
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Irrit. 2Skin Sens. 1STOT RE 2 Inhalation
- Precautionary statements
- P210-P233-P261-P280-P305+P351+P338+P310-P370+P378
Chemistry & industry
Applications
UsesLabelled 2,3-Butanedione (B690030). 2,3-Butanedione (Diacetyl), the molecule implicated in the disease known as popcorn lung, has now been implicated in amyloid-β peptide toxicity associated with Alzheimer’s disease. Diacetyl accelerates amyloid-β aggregation-a hallmark of Alzheimer’s disease. These preliminary finding raise the possibility of long-term neurological toxicity mediated by DA.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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