Basic information
- CAS
53001-22-2- Standard SMILES
[2H]OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]- InChIKey
DKGAVHZHDRPRBM-SGLLWXCUSA-N- Molecular formula
- C4H10O
- Average molar mass
- 84.18 g/mol
- Monoisotopic mass
- 84.1359324
Names & identifiers
- Preferred name
- (2H10)-2-Methylpropan-2-ol
- IUPAC
- 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane
- English name
- tert-Butanol-d10
- Molecular formula
- C4D10O
- Molecular weight
- 84.18
Names & synonyms
tert-Butanol-d102-Propan-1,1,1,3,3,3-d6-ol-d, 2-(methyl-d3)-(2H10)-2-Methylpropan-2-olEINECS 258-288-0RefChem:396708258-288-053001-22-2tert-Butyl alcohol-d10TERT-BUTANOL-D10 -D1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane2-Methyl-2-propanol-d10t-butanol-d10
Show more names
tBu-OH,d10TERTIARY BUTANOL-D10t-Butanol-d10 (D, 98%)tert-Butanol-d10, for NMR
SCHEMBL1764723DTXSID60967483DKGAVHZHDRPRBM-SGLLWXCUSA-Ntert-Butanol-D10 (D, 98%)tert-Butanol-d10, 99 atom % DMFCD00064244SY236323D98478
Database identifiers
- CAS
53001-22-2- PubChem CID
- 2723971
- DTXSID
DTXSID60967483- EC Number
- 258-288-0
- Nikkaji
- J354.444C
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 25.1
Physicochemical properties
- Boiling point
- 82 °C · 82 °C(lit.)
- Density
- 0.893 g/mL · 0.893 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.3835(lit.)
- Flash point
- 52 °F · 52 °F
- storage temp.
- Flammables area
- solubility
- Chloroform (Soluble), Methanol (Slightly)
- form
- Liquid
- color
- Colourless
- Major Application
- pharmaceutical
- InChI
- InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3,3D3,5D
- InChIKey
- DKGAVHZHDRPRBM-SGLLWXCUSA-N
- SMILES
- C(O[2H])(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
- EPA Substance Registry System
- 2 · 2-Propan-1,1,1,3,3,3-d6-ol-d, 2-(methyl-d3)- (53001-22-2)
- UNSPSC Code
- 12142201 · 12142201
- NACRES
- 21 · NA.21
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
This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.
Danger
H225 (92.9%): 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 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (92.9%)
Safety data
- wgk
- 3
- ridadr
- UN 1120 3/PG 2
- risk_code
- 11-20-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 9-16-46
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- target organs
- Central nervous system, Respiratory system
- Hazard statements
- H225-H319-H332-H335
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Chemistry & industry
Applications
UsesTERT-BUTANOL-D10 is used as an internal standard for the quantification of Tert-butanol by GC- or LC-mass spectrometry
Usestert-Butanol-d10 may be used in the synthesis of cyanoacetic acid-tert-butylester-d9 and tert-butoxide-d9 (BuOK-d9).
General Descriptiontert-Butanol-d10 (tert-Butyl alcohol-d10) is a deuterated derivative of tert-butanol. It participates in the synthesis of cyanoacetic acid-tert-butylester-d9. Conformational analysis of 2,3-dihydroxypropanoic acid in tert-butyl alcohol-d10 indicates the dominance of gauche-hydroxyl rotamers (92%) under low pH conditions.
Suppliers43 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
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]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
湖南省华中特种气体有限公司0734-8755555 15674722888 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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