Basic information
- Standard SMILES
CCC(C)CC(C)(C)C- InChIKey
AFTPEBDOGXRMNQ-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Names & identifiers
- Preferred name
- 2,2,4-Trimethylhexane
- IUPAC
- 2,2,4-trimethylhexane
- English name
- 2,2,4-Trimethylhexane
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
2,2,4-TRIMETHYLHEXANE16747-26-5Hexane, 2,2,4-trimethyl-MFCD0003992868L13E286XAI3-28854UNII-68L13E286XEINECS 240-807-72,2,4-trimethyl-hexaneSCHEMBL15502SCHEMBL15503SCHEMBL93739
Show more names
Trimethylhexane2,2,4-Trimethylhexane >2,2,4-TRIMETHYLHEXANE 98+%2,2,4-Trimethylhexane in cyclohexane
SCHEMBL1579863SCHEMBL1969594SCHEMBL1986410SCHEMBL2961979SCHEMBL4620289SCHEMBL11028364SCHEMBL11315652SCHEMBL18185197
Database identifiers
- CAS
16747-26-5- PubChem CID
- 28022
- DTXSID
DTXSID30868211- ChEBI
CHEBI:187668- UNII
- 68L13E286X
- EC Number
- 240-807-7
- Nikkaji
- J44.168F
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 66
Experimental & physicochemical properties
Vapor Pressure15.9 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Kovats Retention Index
792.8；791.6；789.61；790；792；789；790.8；792.8；792.8；789；791；791；791；793；800；800；800；794；795；791
777；786；777；789.2；792；790；794.2；794.3；790；790.7；788.8；792；789；792；783；785；786；787；789；786
Physicochemical properties
- Melting point
- -120.15 °C · -120.15°C
- Boiling point
- 125 · 125-127 °C(lit.)
- Density
- 0.716 g/mL · 0.716 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.403
- Flash point
- 13 °C · 13 °C
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 1718781 · 1718781
- Henry's Law Constant
- 1.7 · 1.7×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- 1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
- InChIKey
- AFTPEBDOGXRMNQ-UHFFFAOYSA-N
- SMILES
- CCC(C)CC(C)(C)C
- CAS DataBase Reference
- 16747 · 16747-26-5(CAS DataBase Reference)
- FDA UNII
- 68 L13E286X · 68L13E286X
- EPA Substance Registry System
- 2 · 2,2,4-Trimethylhexane (16747-26-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 304 · H304-H410-H225
- Precautionary statements
- 501 · P501-P273-P240-P210-P233-P243-P241-P242-P280-P370+P378-P391-P331-P303+P361+P353-P301+P310-P403+P235-P405
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F
- Risk Statements
- 11 · 11
- Safety Statements
- 16 · 16
- RIDADR
- 3295 · UN 3295 3/PG 2
- WGK Germany
- 3 · 3
- HS Code
- 2901.1 · 2901.10.5000
- HazardClass
- 3.1 · 3.1
- PackingGroup
- II
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Flam. Liq. 2
Safety & regulation
GHS classification
GHS Classification
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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Nonane.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- hs_code
- 2901.10.5000
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08,GHS09
- hazard_code
- F
- safety_code
- 16
- hazard_class
- 3.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H304-H410-H225
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P501-P273-P240-P210-P233-P243-P241-P242-P280-P370+P378-P391-P331-P303+P361+P353-P301+P310-P403+P235-P405
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers22 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Dalian Ruiying Technology Co., Ltd.+86-0411-86907150 +86-15940963210 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
大连锐盈科技有限公司0411-86907150 15940963210 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-15350571055 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Additional notes
DefinitionChEBI: 2,2,4-Trimethylhexane is an alkane.
Related reactions
2 records
Linked notes
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