Basic information
- CAS
629-08-3- Standard SMILES
CCCCCCC#N- InChIKey
SDAXRHHPNYTELL-UHFFFAOYSA-N- Molecular formula
- C7H13N
- Average molar mass
- 111.18 g/mol
- Monoisotopic mass
- 111.10479942
Names & identifiers
- Preferred name
- Heptanenitrile
- IUPAC
- heptanenitrile
- English name
- 3-Phenylpropionitrile
- Molecular formula
- C7H13N
- Molecular weight
- 111.18
Names & synonyms
HEPTANENITRILE629-08-3Heptanonitrile1-CyanohexaneEnanthonitrileHexyl cyaniden-Heptanenitrile1-HeptanonitrileDTXSID0021599Heptyl nitrilen-Hexyl cyanide1-Heptanitrile
Show more names
1-GengnitrileN-HEPTONITRILE
1-heptanenitrileUNII-UA4Z3QT98ANSC 2172EINECS 211-071-4UA4Z3QT98AAI3-28301NSC-2172DTXCID401599
Database identifiers
- CAS
629-08-3- PubChem CID
- 12372
- DTXSID
DTXSID0021599- ChEMBL
CHEMBL1231869- UNII
- UA4Z3QT98A
- EC Number
- 211-071-4
- Nikkaji
- J45.667E
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 77.6
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.72 [mmHg]
Physical DescriptionInsoluble in water (624 mg/L at 25 deg C); [ChemIDplus] Colorless liquid; [MSDSonline]
Physicochemical properties
- Melting point
- -64 °C · -64 °C
- Boiling point
- 186 · 186-187 °C(lit.)
- Density
- 0.81 g/mL · 0.81 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.521(lit.)
- Flash point
- 137 °F · 137 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- Slightly soluble in water.
- BRN
- 1740405 · 1740405
- Henry's Law Constant
- 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- LogP
- 2.214 · 2.214 (est)
- CAS DataBase Reference
- 629 · 629-08-3(CAS DataBase Reference)
- FDA UNII
- 4 Z3QT98A · UA4Z3QT98A
- EPA Substance Registry System
- Heptanenitrile (629-08-3)
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319-H335-H226
- Precautionary statements
- 501 · P501-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405
- Hazard Codes
- T,Xn
- Risk Statements
- 23 · 23/24/25-36/37/38-20/21/22
- Safety Statements
- 36 · 36/37/39-45-36-26
- RIDADR
- 3276 · UN 3276 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 5604750 · MW5604750
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MW5604750
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269095
- risk_code
- 23/24/25-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- hazard_code
- T,Xn
- safety_code
- 36/37/39-45-36-26
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319-H335-H226
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Precautionary statements
- P501-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptanenitrile: ACTIVE
Applications
UsesThe Heptanenitrile is used for producing 2, 3, 5, 6-tetrahexyl-pyrazine. As intermediates.
Upstream & downstream products
Downstream products
Suppliers35 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
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九鼎化学（上海）科技有限公司4009209199 · [email protected]
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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]
盼得（上海）国际贸易有限公司80159919 18662931292 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
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Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
江苏雷恩环保科技有限公司66814573 16651336298 · [email protected]
Related reactions
7 records
Compound notes
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