Basic information
- Standard SMILES
CCCCCC#N- InChIKey
AILKHAQXUAOOFU-UHFFFAOYSA-N- Molecular formula
- C6H11N
- Average molar mass
- 97.16 g/mol
- Monoisotopic mass
- 97.08914935
Overview
Hexanenitrile is a nitrile.
Names & identifiers
- Preferred name
- Hexanenitrile
- IUPAC
- hexanenitrile
- English name
- HEXANENITRILE
- Molecular formula
- C6H11N
- Molecular weight
- 97.16
Names & synonyms
HEXANENITRILECapronitrile628-73-9Hexanonitrilen-CapronitrilePentyl cyanide1-CyanopentaneTricapronileS1XKP5498PNSC-1076DTXSID0060858RefChem:1086592
Show more names
HasnitrileCapronitrilAmyl cyanidePENTYLCYANIDE
DTXCID0043551211-052-0n-Amyl cyaniden-hexanenitrileHexane nitrilen-Pentyl cyanideNSC 1076MFCD00001979
Database identifiers
- CAS
628-73-9、68002-67-5- PubChem CID
- 12352
- DTXSID
DTXSID0060858- ChEBI
CHEBI:229321- UNII
- S1XKP5498P
- EC Number
- 211-052-0
- Nikkaji
- J6.881K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 67.5
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Hexanenitrile) -> IFRA transparency List
Boiling Point163.6 °C @760 [mm Hg]
Vapor Pressure2.85 [mmHg]
Physical Description
Partially miscible with water (2.48 g/L at 25 deg C); [ChemIDplus] Liquid; [MSDSonline]
Liquid
Physicochemical properties
- Melting point
- 80 °C · −80 °C(lit.)
- Boiling point
- 161 · 161-164 °C(lit.)
- Density
- 0.809 g/mL · 0.809 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.406(lit.)
- Flash point
- 110 °F · 110 °F
- form
- clear liquid
- color
- Colorless to Light yellow
- Henry's Law Constant
- 1.2 · 1.2×10-1 mol/(m3Pa) at 25℃, Plyasunov et al. (2006)
- Dielectric constant
- 17.3 · 17.3(25℃)
- InChI
- 1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
- InChIKey
- AILKHAQXUAOOFU-UHFFFAOYSA-N
- SMILES
- CCCCCC#N
- LogP
- 1.66 · 1.660
- CAS DataBase Reference
- 628 · 628-73-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 XKP5498P · S1XKP5498P
- EPA Substance Registry System
- Hexanenitrile (628-73-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-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-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P403+P235-P405
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-22-36/37/38
- Safety Statements
- 36 · 36/37
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 3900000 · MO3900000
- TSCA
- TSCA listed
- HS Code
- 2926.9 · 2926.90.5050
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
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, 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 44 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%)
Safety & protection
Protective Action Criteria (PAC)
0.76 [mg/m3]
8.4 [mg/m3]
50 [mg/m3]
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MO3900000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 2926.90.5050
- risk_code
- 10-22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335-H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P270-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P403+P235-P405
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationHexanenitrile: ACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers47 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]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [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]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南通合润生物科技有限公司18362409333 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
北京京土恒盛化工科技有限公司00-13911456598 13911456598 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [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]
R&D Scientific Inc.+1-2266000236 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
舟山广兴化学有限公司15698059122 15698059122 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [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]
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]
career henan chemical co+86-0371-86658258 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
衢州市瑞尔丰化工有限公司0570-3066667
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]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏博思特化工科技有限公司87161895 15651337098 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
武汉克米克生物医药技术有限公司027-87747081 18186681184 · [email protected]
山东项靖邦能源有限公司15550001115 15550001115 · [email protected]
Related reactions
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