Basic information
- CAS
2031-90-5- Standard SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]- InChIKey
OFBQJSOFQDEBGM-HYVJACIRSA-N- Molecular formula
- C5H12
- Average molar mass
- 84.22 g/mol
- Monoisotopic mass
- 84.16922133
Names & identifiers
- Preferred name
- Pentane-d12
- IUPAC
- 1,1,1,2,2,3,3,4,4,5,5,5-dodecadeuteriopentane
- English name
- N-PENTANE-D12
- Molecular formula
- C5D12
- Molecular weight
- 84.22
Names & synonyms
Pentane-d122031-90-5DTXSID00174199RefChem:368115DTXCID5096690N-PENTANE-D121,1,1,2,2,3,3,4,4,5,5,5-dodecadeuteriopentaneMFCD00190495deuterated pentane(~2~H_12_)PentanePentane-d12, 98 atom % DAKOS015903382
Show more names
N-PENTANE-D12 DPerdeuteriopentanen-Pentane-d12,isotopicn-Pentane-d12(Isotopic)??-Pentane-D?? (D, 98%)n-Pentane-d12 in methanol
N-PENTANE-D12 (D, 98%)D97992Q13640587PENTANE-1,1,1,2,2,3,3,4,4,5,5,5-D12
Database identifiers
- CAS
2031-90-5- PubChem CID
- 137286
- DTXSID
DTXSID00174199- EC Number
- 680-426-7
- Nikkaji
- J567.207D
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 7.5
Physicochemical properties
- Melting point
- 130 °C · −130 °C(lit.)
- Boiling point
- 36 °C · 36 °C(lit.)
- Density
- 0.731 g/mL · 0.731 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.358(lit.)
- Flash point
- 30 °F · <−30 °F
- solubility
- Chloroform (Sparingly), Hexane (Slightly)
- form
- Liquid
- Sensitive
- Light Sensitive
- Stability
- Volatile
- InChI
- 1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3/i1D3,2D3,3D2,4D2,5D2
- InChIKey
- OFBQJSOFQDEBGM-HYVJACIRSA-N
- SMILES
- [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
- CAS DataBase Reference
- 2031 · 2031-90-5
- UNSPSC Code
- 12142201 · 12142201
- NACRES
- 21 · NA.21
- CAS Number Unlabeled
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, P271, P280, P301+P316, P303+P361+P353, P304+P340, P319, P331, 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 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
- tsca
- Yes
- ridadr
- UN 1265 3/PG 2
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- F
- safety_code
- 9-16-29-33
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Central nervous system
- Hazard statements
- H225-H304-H336
- Hazard Classifications
- Asp. Tox. 1Flam. Liq. 2STOT SE 3
- Precautionary statements
- P210-P233-P240-P241-P301+P310-P331
Chemistry & industry
Applications
UsesPentane-d12 is a deuterated NMR solvent useful in NMR-based research and analyses.
General DescriptionPentane-d12 is a deuterated NMR solvent useful in NMR-based research and analyses.
Suppliers26 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [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]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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