CAS 4536-23-6 MFCD00002674-2-Methylhexanoic acid 2-甲基己酸 TAO{mole}

2-Methylhexanoic acid 2-甲基己酸

CAS 4536-23-6 MFCD00002674

化学结构图

SMILES: CCCCC(C)C(=O)O

化学属性

Mol. Formula	C7H14O2
Mol. Weight	130.19
Density	0.918
Refractive index	1.4190 to 1.4220
Flash Point	105°C(lit.)
TSCA	Yes
Boiling Point	209-210
Vapor Pressure	0.0576 mmHg ( 25 °C)(lit.)

别名和识别编码

Chemical Name	2-Methylhexanoic acid
Synonym	(±)-2-Methylhexanoic acid (±)-2-methyl hexanoic acid 2-METHYLCAPROIC ACID 2-METHYLHEXANOIC ACID 2-METHYLHEXANOIC ACID 99+% 2-Methylcaproic acid 2-Methylcapronsäure 2-Methylhexanoic Acid 2-Methylhexanoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
MDL Number	MFCD00002674
CAS Number	4536-23-6
EC Number	224-883-9
Beilstein Registry Number	1721227
PubChem Substance ID	20653
Reaxys-RN	1721227
Chemical Name Translation	2-甲基己酸
LabNetwork Molecule ID	LN00225232
InChI	InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

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安全信息

RTECSMO8400600

Packing GroupII

UN Number UN3265 UN 3265 8/PG 2

Risk Statements

Safety Statements

S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；

GHS Symbol

WGK Germany2

Hazard statements

H290 May be corrosive to metals 可能腐蚀金属。
H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
H315 Causes skin irritation 会刺激皮肤
H318 Causes serious eye damage 严重伤害眼睛
H319 Causes serious eye irritation 严重刺激眼睛

Personal Protective Equipment Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Precautionary statements

P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
P302+P352
P303+P361+P353+P310+P363
P304+P340
P305+
P305+P351+P338
P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
P332+P313
P337+P313
P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
P390 Absorb spillage to prevent material damage. 吸收溢出物，防止重大损害。
P405 Store locked up. 上锁保管。
P501 Dispose of contents/container to..… 处理内容物/容器.....

Signal word

Hazard Codes C

Hazard Class8

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 3 gm/kg
SEX/DURATION            : female 6-15 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Maternal Effects - other effects
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: PB91-197418

Storage condition +4°C 4℃

其他信息

TCI Shanghai:2-甲基己酸 2-Methylhexanoic Acid,>;98.0%(GC)(T)(4536-23-6)
FEMA:3191
参考质量标准:FAO/WHO，2001 含量(GT-10-4) ≥95% 折射率(n D 20 ) 1.419～1.422 相对密度(d 20 20 ) 0.914～0.918
MSDS 信息:2-Methylhexanoic acid(4536-23-6).msds
海关编码:29159080
Sigma Aldrich:4536-23-6(sigmaaldrich)
图谱信息:2-甲基己酸(4536-23-6)核磁图( 1 HNMR) 2-甲基己酸(4536-23-6)红外图谱(IR1) 2-甲基己酸(4536-23-6)质谱(MS) 2-甲基己酸(4536-23-6)核磁图( 13 CNMR)
上游原料:盐酸 --> 四氢呋喃 --> 石油醚 --> 氯化钠 --> 二异丙胺 --> 丙酸 --> 硝酸钠 --> 溴丁烷 --> 六甲基磷酰三胺
Acros Organics:2-Methylhexanoic acid, 98%(4536-23-6)
Alfa Aesar:2-甲基己酸,98% 2-Methylhexanoic acid, 98%(4536-23-6)
使用限量:FEMA(mg/kg)：焙烤制品、凝胶制品、布丁，2.0；糖果3.0。
MOL 文件:4536-23-6.mol
2-甲基己酸价格(试剂级):更新日期产品编号产品名称包装价格 2014/06/02 M0947 2-甲基己酸 2-Methylhexanoic Acid 5ML 234元 2014/06/02 M0947 2-甲基己酸 2-Methylhexanoic Acid 25ML 701元 2010/06/21 269420050 2-甲基己酸 2-Methylhexanoic acid 98% 5 GR 416元
食品添加剂最大允许使用量最大允许残留量标准:添加剂中文名称允许使用该种添加剂的食品中文名称添加剂功能最大允许使用量（g/kg）最大允许残留量（g/kg） 2-甲基己酸食品食品用香料用于配制香精的各香料成分不得超过在GB 2760中的最大允许使用量和最大允许残留量
香精香料应用:2-甲基己酸又称2-丁基丙酸、丁基甲基乙酸、己烷-2-羧酸，英文2-methylhexanoic acid，FEMA编号为3191。常温下为无色的油状液体，具有旋光性的异构体都可和水、乙醚、乙醇和氯仿以及其他溶剂相混溶。天然存在于苹果、草莓中。香气：酸性，油腻的脂肪、猪油、鸡脂肪香韵，并带有烘烤过的开胃的菜肴香气。味道：奶制品、奶油味、油腻的脂肪香韵。用于食品加工香精如猪油、鸡脂肪、开胃的菜肴及奶制品等。可以通过以仲己醇为原料，经氯代后制成格氏试剂，然后将干燥的二氧化碳气体通入格氏试剂的反应液中，反应，再水解，制得产品。
毒性:GRAS(FEMA)。