2-Pentanone, 4-methyl-1,1,1,3,3-d5-

HCID 138367

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Basic information

CAS: 4840-81-7
Standard SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])C(C)C
InChIKey: NTIZESTWPVYFNL-IKISXXDZSA-N
Molecular formula: C6H12O
Average molar mass: 105.19 g/mol
Monoisotopic mass: 105.12019873

Names & identifiers

Preferred name: 2-Pentanone, 4-methyl-1,1,1,3,3-d5-
IUPAC: 1,1,1,3,3-pentadeuterio-4-methylpentan-2-one
English name: 4-Methyl-2-pentanone-1,1,1,3,3-d5
Molecular formula: C6H12O
Molecular weight: 100.16

Names & synonyms

4840-81-72-Pentanone, 4-methyl-1,1,1,3,3-d5-DTXSID60197521RefChem:265002DTXCID201200124-Methyl-2-pentanone-1,1,1,3,3-d54-Methyl-2-pentanone-d51,1,1,3,3-pentadeuterio-4-methylpentan-2-oneSCHEMBL31213250MFCD010741821,1,1,3,3-pentadeuterio-4-methyl-pentan-2-one4-Methyl(1,1,1,3,3-~2~H_5_)pentan-2-one

Show more names

Isopropylacetone-D54-Methyl-2-pentanone--d5Deuterated 4-methyl-2-pentanoneDeuterated methyl isobutyl ketone4-Methyl-2-pentanone-1,1,1,3,3-d?2-Pentanone， 4-methyl-1，1，1，3，3-[D54-Methyl-2-pentanone-d5 in Acetonitrile

4-Methyl-2-pentanone-1,1,1,3,3-d5, 98 atom % D

Database identifiers

CAS: 4840-81-7
PubChem CID: 138367
DTXSID: DTXSID60197521
EC Number

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 64.6

Physicochemical properties

Melting point: 80 °C · −80 °C(lit.)
Boiling point: 117 · 117-118 °C (lit.)
Density: 0.841 g/mL · 0.841 g/mL at 25 °C
refractive index: 20 · n20/D 1.396(lit.)
Flash point: 56 °F · 56 °F
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) Water (Slightly)
form: Oil
color: Colourless
InChI: 1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3/i3D3,4D2
InChIKey: NTIZESTWPVYFNL-IKISXXDZSA-N
SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])C(C)C
UNSPSC Code: 12352116 · 12352116
NACRES: 12 · NA.12
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H319-H332-H335

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 · 4 items

Danger

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

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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: 3
ridadr: UN 1245 3/PG 2
risk_code: 11-20/21/22-36/37/38-36/37-20
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xn
safety_code: 16-26-33-36/37/39
Storage Class: 3 - Flammable liquids
target organs: Central nervous system
Hazard statements: H225-H319-H332-H335
Hazard Classifications: Acute Tox. 4 InhalationCarc. 2 InhalationEye Irrit. 2Flam. Liq. 2STOT SE 3
Precautionary statements: P210-P233-P240-P241-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses4-Methyl-2-pentanone-d5 is the isotope labelled analog of 4-Methyl-3-pentanone (M328025), a reactant used to synthesize 2-(1-Hydroxy-3-methylbutylidene)-1H-indene-1,3(2H)-dione (H953650).

Upstream & downstream products

Upstream raw materials

4-Methyl-2-pentanone

Suppliers16 total

盐城通铭生物科技有限公司15195160625 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Aladdin Scientific[email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

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Compound notes

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