Basic information
- CAS
62851-51-8- Standard SMILES
C=CCC(C)(C)C- InChIKey
KLCNJIQZXOQYTE-UHFFFAOYSA-N- Molecular formula
- C7H14
- Average molar mass
- 98.19 g/mol
- Monoisotopic mass
- 98.10955045
Names & identifiers
- Preferred name
- 4,4-Dimethylpent-1-ene
- IUPAC
- 4,4-dimethylpent-1-ene
- English name
- 4,4-DIMETHYL-1-PENTENE
- Molecular formula
- C7H14
- Molecular weight
- 98.19
Names & synonyms
4,4-DIMETHYL-1-PENTENE762-62-94,4-Dimethylpent-1-ene1-Pentene, 4,4-dimethyl-2,2-Dimethyl-4-penteneEINECS 212-101-9NSC 73923DTXSID60732352,2Dimethyl4pentene4,4Dimethyl1pentene4,4Dimethylpent1eneRefChem:507448
Show more names
4,4-dimethyl-pent-1-eneneoamylethylene(CH3)3CCH2CH=CH2neo-amylethyleneTIMTEC-BB SBB0085414,4-Dimethylpent-1-en4,4,4-TRIMETHYL-1-BUTENE
DTXCID60478601-Pentene, 4,4-dimethyl-(8CI)1-Pentene, 4,4-dimethyl-(8CI)(9CI)212-101-9InChI=1/C7H14/c1-5-6-7(2,3)4/h5H,1,6H2,2-4HMFCD0002633762851-51-8Neoheptaene
Database identifiers
- CAS
62851-51-8、762-62-9- PubChem CID
- 12984
- DTXSID
DTXSID6073235- EC Number
- 212-101-9
- Nikkaji
- J100.666E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 54.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesBoiling point
Physical DescriptionClear, colorless liquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- -136.6 °C · -136.6°C
- Boiling point
- 72 °C · 72 °C (lit.)
- Density
- 0.683 g/mL · 0.683 g/mL at 25 °C (lit.)
- vapor pressure
- 231 mm · 231 mm Hg ( 37.7 °C)
- refractive index
- 20 · n20/D 1.392(lit.)
- Flash point
- 10 °F · 10 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 1731848 · 1731848
- Henry's Law Constant
- 2.1 · 2.1×10-5 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- 1S/C7H14/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3
- InChIKey
- KLCNJIQZXOQYTE-UHFFFAOYSA-N
- SMILES
- CC(C)(C)CC=C
- CAS DataBase Reference
- 762 · 762-62-9(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · 1-Pentene, 4,4-dimethyl- (762-62-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS08
- Signal word
- Danger
- Hazard statements
- 225 · H225-H304
- Precautionary statements
- 210 · P210-P301+P310+P331
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-65
- Safety Statements
- 16 · 16-62
- RIDADR
- 3295 · UN 3295 3/PG 2
- WGK Germany
- 3 · 3
- HazardClass
- 3.1 · 3.1
- PackingGroup
- II
- HS Code
- 29012900 · 29012900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Flam · Asp. Tox. 1Flam. Liq. 2
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (97.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; Harmful by ingestion (may cause lung damage by aspiration); [Aldrich MSDS] See 1-Pentene.
Hazard Classes and CategoriesFlam. Liq. 2 (97.6%)
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
- 29012900
- risk_code
- 11-65
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08
- hazard_code
- F,Xn
- safety_code
- 16-62
- hazard_class
- 3.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H304
- Hazard Classifications
- Asp. Tox. 1Flam. Liq. 2
- Precautionary statements
- P210-P301+P310+P331
Chemistry & industry
Applications
Uses4,4-Dimethyl-1-pentene is obtained by the S(N)2′ attack of the organolithium on allyl ether.
General Description4,4-Dimethyl-1-pentene is obtained by the S(N)2′ attack of the organolithium on allyl ether.
Upstream & downstream products
Downstream products
Suppliers30 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [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021-61415566 800-8193336 · [email protected]
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HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
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南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
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厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
大连锐盈科技有限公司0411-86907150 15940963210 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海齐奥化工科技有限公司021-58892003 · [email protected]
江苏艾康生物医药研发有限公司17714375163 · [email protected]
Related reactions
8 records
Compound notes
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