Basic information
- CAS
594-56-9- Standard SMILES
C=C(C)C(C)(C)C- InChIKey
AUYRUAVCWOAHQN-UHFFFAOYSA-N- Molecular formula
- C7H14
- Average molar mass
- 98.19 g/mol
- Monoisotopic mass
- 98.10955045
Names & identifiers
- Preferred name
- 2,3,3-Trimethylbut-1-ene
- IUPAC
- 2,3,3-trimethylbut-1-ene
- English name
- 2,3,3-TRIMETHYL-1-BUTENE
- Molecular formula
- C7H14
- Molecular weight
- 98.19
Names & synonyms
2,3,3-TRIMETHYL-1-BUTENE594-56-92,3,3-Trimethylbut-1-ene1-Butene, 2,3,3-trimethyl-EINECS 209-845-1DTXSID80208123NSC 73922RefChem:441596DTXCID00130614209-845-1InChI=1/C7H14/c1-6(2)7(3,4)5/h1H2,2-5HMFCD00008850
Show more names
TripteneTrimethylbutene2,2,3-trimethylbut-1-ene2,3,3-trimethyl-but-1-ene2,3,3-Trimethyl-1-butene >2,3,3-Trimethyl-1-butene 98%1-tert-butyl-1-methylethylene
NSC739222,3-Trimethyl-1-butene1-Butene,3,3-trimethyl-SCHEMBL515192SCHEMBL515193SCHEMBL4828330SCHEMBL9424611(CH3)3CC(CH3)=CH2
Database identifiers
- CAS
594-56-9- PubChem CID
- 11669
- DTXSID
DTXSID80208123- EC Number
- 209-845-1
- Nikkaji
- J96.153A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 72
Experimental & physicochemical properties
Kovats Retention Index
636.2；627；633.3；631.65；638；640；643；639.1；641.4；634；634；632；630；631；633；632；634；637；636；636
626；626；628.6；630.9；632；628；631；629；626；629；631；633；621；627.1；630
Physicochemical properties
- Melting point
- -109.85 °C · -109.85°C
- Boiling point
- 78 · 78-80 °C(lit.)
- Density
- 0.705 g/mL · 0.705 g/mL at 25 °C(lit.)
- vapor density
- 3.39 · 3.39 (vs air)
- vapor pressure
- 190 mm · 190 mm Hg ( 37.7 °C)
- refractive index
- 20 · n20/D 1.402(lit.)
- Flash point
- 1 °F · 1 °F
- storage temp.
- Flammables area
- form
- Liquid
- color
- Clear colorless
- Henry's Law Constant
- 1.9 · 1.9×10-5 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- 1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3
- InChIKey
- AUYRUAVCWOAHQN-UHFFFAOYSA-N
- SMILES
- CC(=C)C(C)(C)C
- CAS DataBase Reference
- 594 · 594-56-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H315-H319-H335
- Precautionary statements
- 210 · P210-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-36/37/38
- Safety Statements
- 16 · 16-26-36/37/39
- RIDADR
- 3295 · UN 3295 3/PG 2
- WGK Germany
- 3 · 3
- Autoignition Temperature
- 707 °F · 707 °F
- HazardClass
- 3.1 · 3.1
- PackingGroup
- II
- HS Code
- 29012900 · 29012900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Skin Irrit. 2 (97.6%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- hs_code
- 29012900
- risk_code
- 11-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- 3.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Autoignition Temperature
- 707 °F
- Precautionary statements
- P210-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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