Basic information
- CAS
13361-53-0- Standard SMILES
CCCCCCOC(=O)CC#N- InChIKey
PWKKBTPSCGLYBR-UHFFFAOYSA-N- Molecular formula
- C9H15NO2
- Average molar mass
- 169.22 g/mol
- Monoisotopic mass
- 169.11027872
Names & identifiers
- Preferred name
- Hexyl cyanoacetate
- IUPAC
- hexyl 2-cyanoacetate
- English name
- hexyl cyanoacetate
- Molecular formula
- C9H15NO2
- Molecular weight
- 169.22
Names & synonyms
Hexyl cyanoacetatehexyl 2-cyanoacetate13361-53-0n-hexyl cyanoacetateACETIC ACID, CYANO-, HEXYL ESTEREINECS 236-426-0MQD7W48M8YBRN 2961984AI3-07427DTXSID30158200RefChem:788290DTXCID7080691
Show more names
n-Hexyl cyanoacetate, 99.5%Acetic acid, 2-cyano-, hexyl ester
236-426-0MFCD00129129cyanoacetic acid hexyl esterAcetic acid, 2-cyano-,hexyl esterhexylcyanoacetaten-hexylcyanoacetateUNII-MQD7W48M8YCyanoacetic acid, hexyl ester
Database identifiers
- CAS
13361-53-0- PubChem CID
- 25920
- DTXSID
DTXSID30158200- UNII
- MQD7W48M8Y
- EC Number
- 236-426-0
- Nikkaji
- J85.232E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- FDA UNII
- 7 W48M8Y · MQD7W48M8Y
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H315-H332-H312-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39
- HS Code
- 29269090 · 29269090
- Toxicity
- 50 · rat,LD50,oral,6440mg/kg (6440mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)SENSE ORGANS AND SPECIAL SENSES: ULCERATED NASAL SEPTUM: OLFACTION,Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 13FEB1981,
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 29269090
- Toxicity
- rat,LD50,oral,6440mg/kg (6440mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)SENSE ORGANS AND SPECIAL SENSES: ULCERATED NASAL SEPTUM: OLFACTION,Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 13FEB1981,
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37/39
- Hazard statements
- H335-H302-H315-H332-H312-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Applications
UsesHexyl cyanoacetate is a carboxylic acid ester derivative that can be used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Suppliers26 total
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
南京哈柏医药科技有限公司13376080562 13376090521 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
天津奥立非医药技术有限公司18202662021 18522876413 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
Shanghai Daken Advanced Materials Co.,Ltd+86-2158073036 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
郑州如科生物科技有限公司15981811963 · [email protected]
北京迈瑞达科技有限公司010-82387566 18001021521 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
Changzhou Ansciep Chemical Co., Ltd.+86 519 86305871 · [email protected]
上海普黎康化工科技有限公司021-54321516 17717324060 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
常州夏青科技有限公司88783621 15961106108 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
HANGZHOU CLAP TECHNOLOGY CO.,LTD86-571-88216897,88216896 13588875226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
腾鸿（山东）新材料有限公司1555-2555846 18265060865 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
山东碳氢生物化工有限公司13060081947 13060081947 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…